Molecule SMILES: CN1C2C1C(C)(O)C2O
Rotational constants A, B, C (GHz): 2.35141, 1.54171, 1.25416
Dipole moment mu (Debye): 2.0484
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1100.2481
Zero-point vibrational energy (Hartree): 0.169016
Internal energy at 0 K (Hartree): -440.226248
Internal energy at 298.15 K (Hartree): -440.217009
Enthalpy at 298.15 K (Hartree): -440.216065
Free energy at 298.15 K (Hartree): -440.259357
Heat capacity at 298.15 K (cal/mol K): 35.924
Atomization energy at 0 K (kcal/mol): -1838.346601346
Atomization energy at 298.15 K (kcal/mol): -1850.3238656291
Atomization enthalpy at 298.15 K (kcal/mol): -1861.585769652
Atomization free energy at 298.15 K (kcal/mol): -1702.6182871731