Molecule SMILES: CC1C2CC1C2CCO
Rotational constants A, B, C (GHz): 3.6226, 0.81759, 0.75443
Dipole moment mu (Debye): 1.2557
Isotropic polarizability alpha (Bohr^3): 87.12
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3432
Electronic spatial extent r2 (Bohr^2): 1611.8809
Zero-point vibrational energy (Hartree): 0.206061
Internal energy at 0 K (Hartree): -388.232196
Internal energy at 298.15 K (Hartree): -388.222773
Enthalpy at 298.15 K (Hartree): -388.221828
Free energy at 298.15 K (Hartree): -388.266911
Heat capacity at 298.15 K (cal/mol K): 35.772
Atomization energy at 0 K (kcal/mol): -2127.0164290711
Atomization energy at 298.15 K (kcal/mol): -2141.5451449481
Atomization enthalpy at 298.15 K (kcal/mol): -2154.585409477
Atomization free energy at 298.15 K (kcal/mol): -1972.8035822851