Molecule SMILES: O=C1C=CCC1C1CO1
Rotational constants A, B, C (GHz): 3.03665, 1.32388, 0.96939
Dipole moment mu (Debye): 2.6771
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.1916
Electronic spatial extent r2 (Bohr^2): 1177.935
Zero-point vibrational energy (Hartree): 0.136196
Internal energy at 0 K (Hartree): -421.836223
Internal energy at 298.15 K (Hartree): -421.828288
Enthalpy at 298.15 K (Hartree): -421.827344
Free energy at 298.15 K (Hartree): -421.86983
Heat capacity at 298.15 K (cal/mol K): 29.202
Atomization energy at 0 K (kcal/mol): -1742.8918147931
Atomization energy at 298.15 K (kcal/mol): -1753.0223200891
Atomization enthalpy at 298.15 K (kcal/mol): -1762.505236097
Atomization free energy at 298.15 K (kcal/mol): -1627.8405496791