Molecule SMILES: CN=C1OC2CC(O)C12
Rotational constants A, B, C (GHz): 2.81799, 1.4179, 1.12039
Dipole moment mu (Debye): 2.0637
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1130.3206
Zero-point vibrational energy (Hartree): 0.147263
Internal energy at 0 K (Hartree): -439.060137
Internal energy at 298.15 K (Hartree): -439.05159
Enthalpy at 298.15 K (Hartree): -439.050646
Free energy at 298.15 K (Hartree): -439.093787
Heat capacity at 298.15 K (cal/mol K): 31.57
Atomization energy at 0 K (kcal/mol): -1734.453073761
Atomization energy at 298.15 K (kcal/mol): -1745.087468784
Atomization enthalpy at 298.15 K (kcal/mol): -1755.163380797
Atomization free energy at 298.15 K (kcal/mol): -1612.435203729