Molecule SMILES: CC1(C)C2CC(C=O)C12
Rotational constants A, B, C (GHz): 2.52699, 1.40911, 1.15415
Dipole moment mu (Debye): 2.5464
Isotropic polarizability alpha (Bohr^3): 82.87
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1168.3421
Zero-point vibrational energy (Hartree): 0.180755
Internal energy at 0 K (Hartree): -387.073973
Internal energy at 298.15 K (Hartree): -387.064742
Enthalpy at 298.15 K (Hartree): -387.063798
Free energy at 298.15 K (Hartree): -387.107717
Heat capacity at 298.15 K (cal/mol K): 35.026
Atomization energy at 0 K (kcal/mol): -2028.0726924781
Atomization energy at 298.15 K (kcal/mol): -2040.9447845951
Atomization enthalpy at 298.15 K (kcal/mol): -2052.799684623
Atomization free energy at 298.15 K (kcal/mol): -1886.6214962251