Molecule SMILES: C1C2CC3CC=CC13O2
Rotational constants A, B, C (GHz): 3.25379, 1.77862, 1.44165
Dipole moment mu (Debye): 1.8972
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 946.0005
Zero-point vibrational energy (Hartree): 0.162579
Internal energy at 0 K (Hartree): -385.866025
Internal energy at 298.15 K (Hartree): -385.859578
Enthalpy at 298.15 K (Hartree): -385.858634
Free energy at 298.15 K (Hartree): -385.89642
Heat capacity at 298.15 K (cal/mol K): 27.895
Atomization energy at 0 K (kcal/mol): -1897.92607086
Atomization energy at 298.15 K (kcal/mol): -1910.7680425451
Atomization enthalpy at 298.15 K (kcal/mol): -1921.436950563
Atomization free energy at 298.15 K (kcal/mol): -1767.7443087381