Molecule SMILES: CC1C2C(C)CC12O
Rotational constants A, B, C (GHz): 2.86505, 1.8662, 1.41485
Dipole moment mu (Debye): 1.2083
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 975.0763
Zero-point vibrational energy (Hartree): 0.176043
Internal energy at 0 K (Hartree): -348.975003
Internal energy at 298.15 K (Hartree): -348.966395
Enthalpy at 298.15 K (Hartree): -348.96545
Free energy at 298.15 K (Hartree): -349.007296
Heat capacity at 298.15 K (cal/mol K): 33.124
Atomization energy at 0 K (kcal/mol): -1869.8161776961
Atomization energy at 298.15 K (kcal/mol): -1882.190027667
Atomization enthalpy at 298.15 K (kcal/mol): -1893.45193169
Atomization free energy at 298.15 K (kcal/mol): -1736.5815842891