Molecule SMILES: OC1CC2(CC2)CC1O
Rotational constants A, B, C (GHz): 2.84485, 1.29228, 1.13438
Dipole moment mu (Debye): 2.5285
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1170.1392
Zero-point vibrational energy (Hartree): 0.183464
Internal energy at 0 K (Hartree): -424.222449
Internal energy at 298.15 K (Hartree): -424.213851
Enthalpy at 298.15 K (Hartree): -424.212907
Free energy at 298.15 K (Hartree): -424.25586
Heat capacity at 298.15 K (cal/mol K): 34.302
Atomization energy at 0 K (kcal/mol): -1984.5668659991
Atomization energy at 298.15 K (kcal/mol): -1997.835543804
Atomization enthalpy at 298.15 K (kcal/mol): -2009.690443832
Atomization free energy at 298.15 K (kcal/mol): -1842.6506855771