Molecule SMILES: O=C1CCC(C1)C1CC1
Rotational constants A, B, C (GHz): 4.10171, 0.91111, 0.78535
Dipole moment mu (Debye): 2.9362
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1469.5035
Zero-point vibrational energy (Hartree): 0.183082
Internal energy at 0 K (Hartree): -387.116508
Internal energy at 298.15 K (Hartree): -387.107911
Enthalpy at 298.15 K (Hartree): -387.106967
Free energy at 298.15 K (Hartree): -387.150348
Heat capacity at 298.15 K (cal/mol K): 33.027
Atomization energy at 0 K (kcal/mol): -2054.7637877931
Atomization energy at 298.15 K (kcal/mol): -2068.0337206161
Atomization enthalpy at 298.15 K (kcal/mol): -2079.888620644
Atomization free energy at 298.15 K (kcal/mol): -1913.3728324041