Molecule SMILES: CC1CC1C1(O)CC1O
Rotational constants A, B, C (GHz): 2.77724, 1.14943, 1.01421
Dipole moment mu (Debye): 2.2523
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1285.1218
Zero-point vibrational energy (Hartree): 0.180503
Internal energy at 0 K (Hartree): -424.187363
Internal energy at 298.15 K (Hartree): -424.177627
Enthalpy at 298.15 K (Hartree): -424.176683
Free energy at 298.15 K (Hartree): -424.221757
Heat capacity at 298.15 K (cal/mol K): 37.383
Atomization energy at 0 K (kcal/mol): -1962.5500852251
Atomization energy at 298.15 K (kcal/mol): -1975.104657788
Atomization enthalpy at 298.15 K (kcal/mol): -1986.9595578161
Atomization free energy at 298.15 K (kcal/mol): -1821.2507461501