Molecule SMILES: CCC1C2CC1C2(C)O
Rotational constants A, B, C (GHz): 3.31667, 1.07678, 0.95051
Dipole moment mu (Debye): 1.3665
Isotropic polarizability alpha (Bohr^3): 86.5
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 1361.4789
Zero-point vibrational energy (Hartree): 0.205012
Internal energy at 0 K (Hartree): -388.240677
Internal energy at 298.15 K (Hartree): -388.231205
Enthalpy at 298.15 K (Hartree): -388.23026
Free energy at 298.15 K (Hartree): -388.274595
Heat capacity at 298.15 K (cal/mol K): 37.111
Atomization energy at 0 K (kcal/mol): -2132.3383329001
Atomization energy at 298.15 K (kcal/mol): -2146.8363008361
Atomization enthalpy at 298.15 K (kcal/mol): -2159.876565365
Atomization free energy at 298.15 K (kcal/mol): -1977.625361441