Molecule SMILES: CC1C2C1C1C(O)CC21
Rotational constants A, B, C (GHz): 2.74263, 1.44325, 1.21364
Dipole moment mu (Debye): 1.2659
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 1131.8324
Zero-point vibrational energy (Hartree): 0.182993
Internal energy at 0 K (Hartree): -387.032746
Internal energy at 298.15 K (Hartree): -387.024498
Enthalpy at 298.15 K (Hartree): -387.023554
Free energy at 298.15 K (Hartree): -387.065016
Heat capacity at 298.15 K (cal/mol K): 33.281
Atomization energy at 0 K (kcal/mol): -2002.202378935
Atomization energy at 298.15 K (kcal/mol): -2015.6913123991
Atomization enthalpy at 298.15 K (kcal/mol): -2027.546212427
Atomization free energy at 298.15 K (kcal/mol): -1859.8262344161