Molecule SMILES: C(C=O)c1nc([nH]n1)N
Rotational constants A, B, C (GHz): 4.58255, 0.88204, 0.79003
Dipole moment mu (Debye): 5.6258
Isotropic polarizability alpha (Bohr^3): 68.57
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1387.4491
Zero-point vibrational energy (Hartree): 0.113456
Internal energy at 0 K (Hartree): -450.164426
Internal energy at 298.15 K (Hartree): -450.155911
Enthalpy at 298.15 K (Hartree): -450.154967
Free energy at 298.15 K (Hartree): -450.198792
Heat capacity at 298.15 K (cal/mol K): 30.127
Atomization energy at 0 K (kcal/mol): -1490.758698593
Atomization energy at 298.15 K (kcal/mol): -1498.746260654
Atomization enthalpy at 298.15 K (kcal/mol): -1507.043184652
Atomization free energy at 298.15 K (kcal/mol): -1388.578270578