Molecule SMILES: OCC1=NC2CC(C2)O1
Rotational constants A, B, C (GHz): 3.87526, 1.25373, 1.11575
Dipole moment mu (Debye): 3.7283
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1120.5595
Zero-point vibrational energy (Hartree): 0.149633
Internal energy at 0 K (Hartree): -439.080558
Internal energy at 298.15 K (Hartree): -439.073082
Enthalpy at 298.15 K (Hartree): -439.072138
Free energy at 298.15 K (Hartree): -439.112592
Heat capacity at 298.15 K (cal/mol K): 29.397
Atomization energy at 0 K (kcal/mol): -1747.26743505
Atomization energy at 298.15 K (kcal/mol): -1758.573892212
Atomization enthalpy at 298.15 K (kcal/mol): -1768.649804225
Atomization free energy at 298.15 K (kcal/mol): -1624.235510474