Molecule SMILES: CC12CCC1C2(C)C=O
Rotational constants A, B, C (GHz): 2.33798, 1.55412, 1.2439
Dipole moment mu (Debye): 2.5558
Isotropic polarizability alpha (Bohr^3): 84.07
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1125.1328
Zero-point vibrational energy (Hartree): 0.180735
Internal energy at 0 K (Hartree): -387.082556
Internal energy at 298.15 K (Hartree): -387.073178
Enthalpy at 298.15 K (Hartree): -387.072234
Free energy at 298.15 K (Hartree): -387.116131
Heat capacity at 298.15 K (cal/mol K): 35.519
Atomization energy at 0 K (kcal/mol): -2033.4586022251
Atomization energy at 298.15 K (kcal/mol): -2046.2384505191
Atomization enthalpy at 298.15 K (kcal/mol): -2058.093350547
Atomization free energy at 298.15 K (kcal/mol): -1891.9013569511