Molecule SMILES: CC1C2C(=O)C(C)C12C
Rotational constants A, B, C (GHz): 1.89032, 1.50662, 1.38458
Dipole moment mu (Debye): 3.3539
Isotropic polarizability alpha (Bohr^3): 83.75
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1150.7141
Zero-point vibrational energy (Hartree): 0.180598
Internal energy at 0 K (Hartree): -387.094657
Internal energy at 298.15 K (Hartree): -387.085024
Enthalpy at 298.15 K (Hartree): -387.08408
Free energy at 298.15 K (Hartree): -387.128558
Heat capacity at 298.15 K (cal/mol K): 36.191
Atomization energy at 0 K (kcal/mol): -2041.052088634
Atomization energy at 298.15 K (kcal/mol): -2053.671922133
Atomization enthalpy at 298.15 K (kcal/mol): -2065.526822161
Atomization free energy at 298.15 K (kcal/mol): -1899.699411294