Molecule SMILES: CC1(C)CC2C(C=O)C12
Rotational constants A, B, C (GHz): 3.09391, 1.15318, 1.0079
Dipole moment mu (Debye): 3.4597
Isotropic polarizability alpha (Bohr^3): 84.07
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1264.1348
Zero-point vibrational energy (Hartree): 0.181123
Internal energy at 0 K (Hartree): -387.074575
Internal energy at 298.15 K (Hartree): -387.065488
Enthalpy at 298.15 K (Hartree): -387.064544
Free energy at 298.15 K (Hartree): -387.108092
Heat capacity at 298.15 K (cal/mol K): 35.055
Atomization energy at 0 K (kcal/mol): -2028.450452896
Atomization energy at 298.15 K (kcal/mol): -2041.4129063091
Atomization enthalpy at 298.15 K (kcal/mol): -2053.267806337
Atomization free energy at 298.15 K (kcal/mol): -1886.8568121001