Molecule SMILES: ON=C1C2CC2C11CO1
Rotational constants A, B, C (GHz): 2.44656, 1.57233, 1.08207
Dipole moment mu (Debye): 2.0497
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1101.5293
Zero-point vibrational energy (Hartree): 0.123176
Internal energy at 0 K (Hartree): -437.77949
Internal energy at 298.15 K (Hartree): -437.771649
Enthalpy at 298.15 K (Hartree): -437.770705
Free energy at 298.15 K (Hartree): -437.811855
Heat capacity at 298.15 K (cal/mol K): 30.066
Atomization energy at 0 K (kcal/mol): -1558.6871753521
Atomization energy at 298.15 K (kcal/mol): -1567.987486241
Atomization enthalpy at 298.15 K (kcal/mol): -1576.877406244
Atomization free energy at 298.15 K (kcal/mol): -1449.233918027