Molecule SMILES: C(C=O)c1[nH]nc(n1)N
Rotational constants A, B, C (GHz): 4.68972, 0.87535, 0.80391
Dipole moment mu (Debye): 2.4745
Isotropic polarizability alpha (Bohr^3): 69.21
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.1829
Electronic spatial extent r2 (Bohr^2): 1378.9688
Zero-point vibrational energy (Hartree): 0.11371
Internal energy at 0 K (Hartree): -450.164655
Internal energy at 298.15 K (Hartree): -450.156202
Enthalpy at 298.15 K (Hartree): -450.155258
Free energy at 298.15 K (Hartree): -450.199491
Heat capacity at 298.15 K (cal/mol K): 29.947
Atomization energy at 0 K (kcal/mol): -1490.902398154
Atomization energy at 298.15 K (kcal/mol): -1498.928865773
Atomization enthalpy at 298.15 K (kcal/mol): -1507.225789771
Atomization free energy at 298.15 K (kcal/mol): -1389.016899369