Molecule SMILES: CC1CC2(CC12)C=O
Rotational constants A, B, C (GHz): 4.73724, 1.39837, 1.22077
Dipole moment mu (Debye): 3.2302
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1022.4836
Zero-point vibrational energy (Hartree): 0.153254
Internal energy at 0 K (Hartree): -347.796154
Internal energy at 298.15 K (Hartree): -347.78835
Enthalpy at 298.15 K (Hartree): -347.787405
Free energy at 298.15 K (Hartree): -347.828157
Heat capacity at 298.15 K (cal/mol K): 29.452
Atomization energy at 0 K (kcal/mol): -1757.9294404691
Atomization energy at 298.15 K (kcal/mol): -1769.030702188
Atomization enthalpy at 298.15 K (kcal/mol): -1779.106614201
Atomization free energy at 298.15 K (kcal/mol): -1637.883831224