Molecule SMILES: CC1C(=O)C2(C)CC12C
Rotational constants A, B, C (GHz): 1.92705, 1.78171, 1.14555
Dipole moment mu (Debye): 3.2654
Isotropic polarizability alpha (Bohr^3): 84.12
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1177.7952
Zero-point vibrational energy (Hartree): 0.180194
Internal energy at 0 K (Hartree): -387.102418
Internal energy at 298.15 K (Hartree): -387.092536
Enthalpy at 298.15 K (Hartree): -387.091592
Free energy at 298.15 K (Hartree): -387.136715
Heat capacity at 298.15 K (cal/mol K): 36.616
Atomization energy at 0 K (kcal/mol): -2045.9221859831
Atomization energy at 298.15 K (kcal/mol): -2058.385769741
Atomization enthalpy at 298.15 K (kcal/mol): -2070.240669769
Atomization free energy at 298.15 K (kcal/mol): -1904.818002207