Molecule SMILES: CC1C2CC(=O)CC12C
Rotational constants A, B, C (GHz): 2.34241, 1.46089, 1.23405
Dipole moment mu (Debye): 2.8111
Isotropic polarizability alpha (Bohr^3): 82.17
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1145.1091
Zero-point vibrational energy (Hartree): 0.181913
Internal energy at 0 K (Hartree): -387.123112
Internal energy at 298.15 K (Hartree): -387.114167
Enthalpy at 298.15 K (Hartree): -387.113223
Free energy at 298.15 K (Hartree): -387.156361
Heat capacity at 298.15 K (cal/mol K): 34.661
Atomization energy at 0 K (kcal/mol): -2058.907857229
Atomization energy at 298.15 K (kcal/mol): -2071.9594169201
Atomization enthalpy at 298.15 K (kcal/mol): -2083.814316948
Atomization free energy at 298.15 K (kcal/mol): -1917.1460440211