Molecule SMILES: CC1CC2CC2(O)C1C
Rotational constants A, B, C (GHz): 2.46397, 1.40876, 1.1657
Dipole moment mu (Debye): 1.5087
Isotropic polarizability alpha (Bohr^3): 84.2
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1195.7919
Zero-point vibrational energy (Hartree): 0.205638
Internal energy at 0 K (Hartree): -388.291543
Internal energy at 298.15 K (Hartree): -388.282242
Enthalpy at 298.15 K (Hartree): -388.281298
Free energy at 298.15 K (Hartree): -388.325072
Heat capacity at 298.15 K (cal/mol K): 37.006
Atomization energy at 0 K (kcal/mol): -2164.2572056941
Atomization energy at 298.15 K (kcal/mol): -2178.8624776691
Atomization enthalpy at 298.15 K (kcal/mol): -2191.903369707
Atomization free energy at 298.15 K (kcal/mol): -2009.300133234