Molecule SMILES: O=CC12CC3C(CC13)C2
Rotational constants A, B, C (GHz): 3.49138, 1.40422, 1.32624
Dipole moment mu (Debye): 2.9736
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1026.5123
Zero-point vibrational energy (Hartree): 0.161193
Internal energy at 0 K (Hartree): -385.869361
Internal energy at 298.15 K (Hartree): -385.862317
Enthalpy at 298.15 K (Hartree): -385.861373
Free energy at 298.15 K (Hartree): -385.900948
Heat capacity at 298.15 K (cal/mol K): 28.594
Atomization energy at 0 K (kcal/mol): -1900.0194408841
Atomization energy at 298.15 K (kcal/mol): -1912.4867896961
Atomization enthalpy at 298.15 K (kcal/mol): -1923.155697714
Atomization free energy at 298.15 K (kcal/mol): -1770.58566949