Molecule SMILES: CC1CC2C(=O)CC12C
Rotational constants A, B, C (GHz): 2.38227, 1.40533, 1.20145
Dipole moment mu (Debye): 3.1625
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1165.5213
Zero-point vibrational energy (Hartree): 0.18109
Internal energy at 0 K (Hartree): -387.095651
Internal energy at 298.15 K (Hartree): -387.086599
Enthalpy at 298.15 K (Hartree): -387.085655
Free energy at 298.15 K (Hartree): -387.129422
Heat capacity at 298.15 K (cal/mol K): 34.864
Atomization energy at 0 K (kcal/mol): -2041.67583258
Atomization energy at 298.15 K (kcal/mol): -2054.660248808
Atomization enthalpy at 298.15 K (kcal/mol): -2066.515148836
Atomization free energy at 298.15 K (kcal/mol): -1900.24157907