Molecule SMILES: CC1C2CC3(O)CC2C13
Rotational constants A, B, C (GHz): 2.6485, 1.68571, 1.39305
Dipole moment mu (Debye): 1.438
Isotropic polarizability alpha (Bohr^3): 81.47
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1032.1775
Zero-point vibrational energy (Hartree): 0.184049
Internal energy at 0 K (Hartree): -387.061879
Internal energy at 298.15 K (Hartree): -387.054152
Enthalpy at 298.15 K (Hartree): -387.053208
Free energy at 298.15 K (Hartree): -387.093481
Heat capacity at 298.15 K (cal/mol K): 32.234
Atomization energy at 0 K (kcal/mol): -2020.483598632
Atomization energy at 298.15 K (kcal/mol): -2034.2994642851
Atomization enthalpy at 298.15 K (kcal/mol): -2046.154364313
Atomization free energy at 298.15 K (kcal/mol): -1877.6882781011