Molecule SMILES: CC1C(O)C2(C)CC12O
Rotational constants A, B, C (GHz): 2.0258, 1.73073, 1.14509
Dipole moment mu (Debye): 1.2882
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1156.8346
Zero-point vibrational energy (Hartree): 0.179893
Internal energy at 0 K (Hartree): -424.200298
Internal energy at 298.15 K (Hartree): -424.190241
Enthalpy at 298.15 K (Hartree): -424.189296
Free energy at 298.15 K (Hartree): -424.234431
Heat capacity at 298.15 K (cal/mol K): 37.945
Atomization energy at 0 K (kcal/mol): -1970.66691414
Atomization energy at 298.15 K (kcal/mol): -1983.0200563141
Atomization enthalpy at 298.15 K (kcal/mol): -1994.874328833
Atomization free energy at 298.15 K (kcal/mol): -1829.203795216