Molecule SMILES: CCC12CC3C(O1)C23C
Rotational constants A, B, C (GHz): 2.79334, 1.39989, 1.24112
Dipole moment mu (Debye): 1.7296
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1147.0141
Zero-point vibrational energy (Hartree): 0.181559
Internal energy at 0 K (Hartree): -387.039556
Internal energy at 298.15 K (Hartree): -387.030748
Enthalpy at 298.15 K (Hartree): -387.029804
Free energy at 298.15 K (Hartree): -387.072846
Heat capacity at 298.15 K (cal/mol K): 33.993
Atomization energy at 0 K (kcal/mol): -2006.4757152251
Atomization energy at 298.15 K (kcal/mol): -2019.6132436491
Atomization enthalpy at 298.15 K (kcal/mol): -2031.468143677
Atomization free energy at 298.15 K (kcal/mol): -1864.7396298861