Molecule SMILES: O=C1CC2(CC2)C11CO1
Rotational constants A, B, C (GHz): 2.46822, 1.64342, 1.16578
Dipole moment mu (Debye): 3.3206
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1069.0098
Zero-point vibrational energy (Hartree): 0.134249
Internal energy at 0 K (Hartree): -421.790123
Internal energy at 298.15 K (Hartree): -421.782061
Enthalpy at 298.15 K (Hartree): -421.781117
Free energy at 298.15 K (Hartree): -421.82295
Heat capacity at 298.15 K (cal/mol K): 30.627
Atomization energy at 0 K (kcal/mol): -1713.9636498931
Atomization energy at 298.15 K (kcal/mol): -1724.014461546
Atomization enthalpy at 298.15 K (kcal/mol): -1733.497377554
Atomization free energy at 298.15 K (kcal/mol): -1598.4229277591