Molecule SMILES: O=C1C2CCC1C=CC2
Rotational constants A, B, C (GHz): 2.10344, 1.88033, 1.75477
Dipole moment mu (Debye): 2.8972
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 951.04
Zero-point vibrational energy (Hartree): 0.16275
Internal energy at 0 K (Hartree): -385.933958
Internal energy at 298.15 K (Hartree): -385.926791
Enthalpy at 298.15 K (Hartree): -385.925847
Free energy at 298.15 K (Hartree): -385.9654
Heat capacity at 298.15 K (cal/mol K): 28.965
Atomization energy at 0 K (kcal/mol): -1940.5546397571
Atomization energy at 298.15 K (kcal/mol): -1952.944804962
Atomization enthalpy at 298.15 K (kcal/mol): -1963.61371298
Atomization free energy at 298.15 K (kcal/mol): -1811.029879558