Molecule SMILES: CC1CC(=O)C(=N)N1
Rotational constants A, B, C (GHz): 3.29721, 1.86036, 1.33698
Dipole moment mu (Debye): 4.4334
Isotropic polarizability alpha (Bohr^3): 67.67
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.1761
Electronic spatial extent r2 (Bohr^2): 925.9814
Zero-point vibrational energy (Hartree): 0.131492
Internal energy at 0 K (Hartree): -379.963508
Internal energy at 298.15 K (Hartree): -379.955855
Enthalpy at 298.15 K (Hartree): -379.954911
Free energy at 298.15 K (Hartree): -379.996126
Heat capacity at 298.15 K (cal/mol K): 28.374
Atomization energy at 0 K (kcal/mol): -1565.737238967
Atomization energy at 298.15 K (kcal/mol): -1575.154894039
Atomization enthalpy at 298.15 K (kcal/mol): -1584.045441551
Atomization free energy at 298.15 K (kcal/mol): -1458.832295691