Molecule SMILES: CCC12CC(C1)C2C=O
Rotational constants A, B, C (GHz): 2.56757, 1.19334, 0.96848
Dipole moment mu (Debye): 3.0789
Isotropic polarizability alpha (Bohr^3): 84.41
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1306.6879
Zero-point vibrational energy (Hartree): 0.181981
Internal energy at 0 K (Hartree): -387.055278
Internal energy at 298.15 K (Hartree): -387.046336
Enthalpy at 298.15 K (Hartree): -387.045392
Free energy at 298.15 K (Hartree): -387.089477
Heat capacity at 298.15 K (cal/mol K): 33.698
Atomization energy at 0 K (kcal/mol): -2016.3414117231
Atomization energy at 298.15 K (kcal/mol): -2029.3948539411
Atomization enthalpy at 298.15 K (kcal/mol): -2041.249753969
Atomization free energy at 298.15 K (kcal/mol): -1875.1757320651