Molecule SMILES: CC1(CO)NC(=N)C1O
Rotational constants A, B, C (GHz): 2.68119, 1.22041, 1.03134
Dipole moment mu (Debye): 2.0987
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1215.4678
Zero-point vibrational energy (Hartree): 0.157784
Internal energy at 0 K (Hartree): -456.329922
Internal energy at 298.15 K (Hartree): -456.320115
Enthalpy at 298.15 K (Hartree): -456.31917
Free energy at 298.15 K (Hartree): -456.364429
Heat capacity at 298.15 K (cal/mol K): 36.292
Atomization energy at 0 K (kcal/mol): -1754.7987980681
Atomization energy at 298.15 K (kcal/mol): -1765.530456986
Atomization enthalpy at 298.15 K (kcal/mol): -1776.198737495
Atomization free energy at 298.15 K (kcal/mol): -1626.325115444