Molecule SMILES: O=CC12C3CC1C=CC23
Rotational constants A, B, C (GHz): 2.98893, 1.493, 1.45591
Dipole moment mu (Debye): 3.1407
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 978.6979
Zero-point vibrational energy (Hartree): 0.137321
Internal energy at 0 K (Hartree): -384.675067
Internal energy at 298.15 K (Hartree): -384.668133
Enthalpy at 298.15 K (Hartree): -384.667189
Free energy at 298.15 K (Hartree): -384.706473
Heat capacity at 298.15 K (cal/mol K): 27.739
Atomization energy at 0 K (kcal/mol): -1778.4408271521
Atomization energy at 298.15 K (kcal/mol): -1789.200096466
Atomization enthalpy at 298.15 K (kcal/mol): -1798.683012474
Atomization free energy at 298.15 K (kcal/mol): -1662.264438401