Molecule SMILES: OC12CC1CC1CC21O
Rotational constants A, B, C (GHz): 2.17784, 2.05239, 1.37152
Dipole moment mu (Debye): 1.0076
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 992.2816
Zero-point vibrational energy (Hartree): 0.159486
Internal energy at 0 K (Hartree): -422.997749
Internal energy at 298.15 K (Hartree): -422.98984
Enthalpy at 298.15 K (Hartree): -422.988895
Free energy at 298.15 K (Hartree): -423.029414
Heat capacity at 298.15 K (cal/mol K): 32.718
Atomization energy at 0 K (kcal/mol): -1843.9082136131
Atomization energy at 298.15 K (kcal/mol): -1855.8321396311
Atomization enthalpy at 298.15 K (kcal/mol): -1866.50042014
Atomization free energy at 298.15 K (kcal/mol): -1714.2673642491