Molecule SMILES: O=C1C2CC2C1C1CO1
Rotational constants A, B, C (GHz): 2.9237, 1.30107, 1.0016
Dipole moment mu (Debye): 2.1385
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1173.9947
Zero-point vibrational energy (Hartree): 0.135533
Internal energy at 0 K (Hartree): -421.786492
Internal energy at 298.15 K (Hartree): -421.778669
Enthalpy at 298.15 K (Hartree): -421.777725
Free energy at 298.15 K (Hartree): -421.819632
Heat capacity at 298.15 K (cal/mol K): 29.318
Atomization energy at 0 K (kcal/mol): -1711.6851647141
Atomization energy at 298.15 K (kcal/mol): -1721.8859510181
Atomization enthalpy at 298.15 K (kcal/mol): -1731.368867026
Atomization free energy at 298.15 K (kcal/mol): -1596.340852897