Molecule SMILES: O=CC12CC3C1C=CC23
Rotational constants A, B, C (GHz): 3.08969, 1.58219, 1.32159
Dipole moment mu (Debye): 2.7933
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.1867
Electronic spatial extent r2 (Bohr^2): 986.5839
Zero-point vibrational energy (Hartree): 0.136668
Internal energy at 0 K (Hartree): -384.639705
Internal energy at 298.15 K (Hartree): -384.632693
Enthalpy at 298.15 K (Hartree): -384.631749
Free energy at 298.15 K (Hartree): -384.671345
Heat capacity at 298.15 K (cal/mol K): 27.825
Atomization energy at 0 K (kcal/mol): -1756.250853894
Atomization energy at 298.15 K (kcal/mol): -1766.961177506
Atomization enthalpy at 298.15 K (kcal/mol): -1776.444093514
Atomization free energy at 298.15 K (kcal/mol): -1640.221302249