Molecule SMILES: CC1C2C(C)C1(O)C2C
Rotational constants A, B, C (GHz): 2.16862, 1.37347, 1.29467
Dipole moment mu (Debye): 1.3122
Isotropic polarizability alpha (Bohr^3): 86.61
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1206.2007
Zero-point vibrational energy (Hartree): 0.2041
Internal energy at 0 K (Hartree): -388.240197
Internal energy at 298.15 K (Hartree): -388.229945
Enthalpy at 298.15 K (Hartree): -388.229
Free energy at 298.15 K (Hartree): -388.275435
Heat capacity at 298.15 K (cal/mol K): 38.439
Atomization energy at 0 K (kcal/mol): -2132.0371285801
Atomization energy at 298.15 K (kcal/mol): -2146.0456394961
Atomization enthalpy at 298.15 K (kcal/mol): -2159.085904025
Atomization free energy at 298.15 K (kcal/mol): -1978.1524690011