Molecule SMILES: CC1C2C3C(C)C2(O)C13
Rotational constants A, B, C (GHz): 3.01317, 1.36202, 1.12295
Dipole moment mu (Debye): 1.2903
Isotropic polarizability alpha (Bohr^3): 83.16
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3281
Electronic spatial extent r2 (Bohr^2): 1183.4952
Zero-point vibrational energy (Hartree): 0.181492
Internal energy at 0 K (Hartree): -387.023895
Internal energy at 298.15 K (Hartree): -387.015185
Enthalpy at 298.15 K (Hartree): -387.014241
Free energy at 298.15 K (Hartree): -387.056547
Heat capacity at 298.15 K (cal/mol K): 34.459
Atomization energy at 0 K (kcal/mol): -1996.648296776
Atomization energy at 298.15 K (kcal/mol): -2009.8473210821
Atomization enthalpy at 298.15 K (kcal/mol): -2021.70222111
Atomization free energy at 298.15 K (kcal/mol): -1854.5118606951