Molecule SMILES: O=CNCC1COCO1
Rotational constants A, B, C (GHz): 4.85362, 0.80249, 0.73325
Dipole moment mu (Debye): 3.1139
Isotropic polarizability alpha (Bohr^3): 70.0
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1507.0081
Zero-point vibrational energy (Hartree): 0.148639
Internal energy at 0 K (Hartree): -476.242927
Internal energy at 298.15 K (Hartree): -476.234139
Enthalpy at 298.15 K (Hartree): -476.233194
Free energy at 298.15 K (Hartree): -476.278242
Heat capacity at 298.15 K (cal/mol K): 30.618
Atomization energy at 0 K (kcal/mol): -1712.4795911081
Atomization energy at 298.15 K (kcal/mol): -1722.962128953
Atomization enthalpy at 298.15 K (kcal/mol): -1733.037413457
Atomization free energy at 298.15 K (kcal/mol): -1591.250499889