Molecule SMILES: CCC1C2CC1(O)C2C
Rotational constants A, B, C (GHz): 2.29072, 1.22563, 1.08285
Dipole moment mu (Debye): 1.1886
Isotropic polarizability alpha (Bohr^3): 86.53
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3314
Electronic spatial extent r2 (Bohr^2): 1311.82
Zero-point vibrational energy (Hartree): 0.204907
Internal energy at 0 K (Hartree): -388.247778
Internal energy at 298.15 K (Hartree): -388.238049
Enthalpy at 298.15 K (Hartree): -388.237104
Free energy at 298.15 K (Hartree): -388.282107
Heat capacity at 298.15 K (cal/mol K): 37.328
Atomization energy at 0 K (kcal/mol): -2136.794274309
Atomization energy at 298.15 K (kcal/mol): -2151.1309724321
Atomization enthalpy at 298.15 K (kcal/mol): -2164.171236961
Atomization free energy at 298.15 K (kcal/mol): -1982.3392090491