Molecule SMILES: CC12C(O)C3(C)C1CC23
Rotational constants A, B, C (GHz): 2.17101, 1.93108, 1.23523
Dipole moment mu (Debye): 1.3971
Isotropic polarizability alpha (Bohr^3): 82.97
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1091.4544
Zero-point vibrational energy (Hartree): 0.181292
Internal energy at 0 K (Hartree): -387.028253
Internal energy at 298.15 K (Hartree): -387.019382
Enthalpy at 298.15 K (Hartree): -387.018438
Free energy at 298.15 K (Hartree): -387.060945
Heat capacity at 298.15 K (cal/mol K): 34.905
Atomization energy at 0 K (kcal/mol): -1999.3829809981
Atomization energy at 298.15 K (kcal/mol): -2012.480976355
Atomization enthalpy at 298.15 K (kcal/mol): -2024.335876383
Atomization free energy at 298.15 K (kcal/mol): -1857.271645277