Molecule SMILES: O=C1NC2C1CC21CN1
Rotational constants A, B, C (GHz): 3.97702, 1.22289, 1.14033
Dipole moment mu (Debye): 3.3408
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1091.4583
Zero-point vibrational energy (Hartree): 0.137569
Internal energy at 0 K (Hartree): -417.980582
Internal energy at 298.15 K (Hartree): -417.973193
Enthalpy at 298.15 K (Hartree): -417.972249
Free energy at 298.15 K (Hartree): -418.01259
Heat capacity at 298.15 K (cal/mol K): 28.977
Atomization energy at 0 K (kcal/mol): -1672.6032766851
Atomization energy at 298.15 K (kcal/mol): -1683.0757743861
Atomization enthalpy at 298.15 K (kcal/mol): -1692.558690394
Atomization free energy at 298.15 K (kcal/mol): -1556.188434514