Molecule SMILES: CC1(O)CC2CCC2C1
Rotational constants A, B, C (GHz): 2.89557, 1.29148, 1.27508
Dipole moment mu (Debye): 1.2491
Isotropic polarizability alpha (Bohr^3): 83.77
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3301
Electronic spatial extent r2 (Bohr^2): 1152.1353
Zero-point vibrational energy (Hartree): 0.206815
Internal energy at 0 K (Hartree): -388.298567
Internal energy at 298.15 K (Hartree): -388.289895
Enthalpy at 298.15 K (Hartree): -388.288951
Free energy at 298.15 K (Hartree): -388.3312
Heat capacity at 298.15 K (cal/mol K): 35.333
Atomization energy at 0 K (kcal/mol): -2168.66482891
Atomization energy at 298.15 K (kcal/mol): -2183.664804046
Atomization enthalpy at 298.15 K (kcal/mol): -2196.705696084
Atomization free energy at 298.15 K (kcal/mol): -2013.145508386