Molecule SMILES: O=C1CC=C(C1)C1CO1
Rotational constants A, B, C (GHz): 4.0196, 1.0002, 0.85466
Dipole moment mu (Debye): 3.0931
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1319.1457
Zero-point vibrational energy (Hartree): 0.135244
Internal energy at 0 K (Hartree): -421.835808
Internal energy at 298.15 K (Hartree): -421.827764
Enthalpy at 298.15 K (Hartree): -421.82682
Free energy at 298.15 K (Hartree): -421.869268
Heat capacity at 298.15 K (cal/mol K): 29.842
Atomization energy at 0 K (kcal/mol): -1742.6313985581
Atomization energy at 298.15 K (kcal/mol): -1752.693505373
Atomization enthalpy at 298.15 K (kcal/mol): -1762.176421381
Atomization free energy at 298.15 K (kcal/mol): -1627.487889621