Molecule SMILES: C(C=O)c1c(n[nH]n1)N
Rotational constants A, B, C (GHz): 3.06231, 1.36879, 1.03269
Dipole moment mu (Debye): 1.1868
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.1721
Electronic spatial extent r2 (Bohr^2): 1102.9188
Zero-point vibrational energy (Hartree): 0.114135
Internal energy at 0 K (Hartree): -450.140798
Internal energy at 298.15 K (Hartree): -450.132584
Enthalpy at 298.15 K (Hartree): -450.13164
Free energy at 298.15 K (Hartree): -450.174004
Heat capacity at 298.15 K (cal/mol K): 29.661
Atomization energy at 0 K (kcal/mol): -1475.931915941
Atomization energy at 298.15 K (kcal/mol): -1484.108358211
Atomization enthalpy at 298.15 K (kcal/mol): -1492.405282209
Atomization free energy at 298.15 K (kcal/mol): -1373.023577486