Molecule SMILES: OC1C2CN2C1C1CO1
Rotational constants A, B, C (GHz): 2.96238, 1.33503, 1.07438
Dipole moment mu (Debye): 3.7579
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0502
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 1138.9666
Zero-point vibrational energy (Hartree): 0.147304
Internal energy at 0 K (Hartree): -438.997877
Internal energy at 298.15 K (Hartree): -438.989623
Enthalpy at 298.15 K (Hartree): -438.988679
Free energy at 298.15 K (Hartree): -439.031245
Heat capacity at 298.15 K (cal/mol K): 30.917
Atomization energy at 0 K (kcal/mol): -1695.3843634211
Atomization energy at 298.15 K (kcal/mol): -1706.2026185811
Atomization enthalpy at 298.15 K (kcal/mol): -1716.278530594
Atomization free energy at 298.15 K (kcal/mol): -1573.1895358511