Molecule SMILES: O=CC1C=CC2CCC12
Rotational constants A, B, C (GHz): 3.21814, 1.29092, 1.04245
Dipole moment mu (Debye): 2.9874
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1166.0503
Zero-point vibrational energy (Hartree): 0.16044
Internal energy at 0 K (Hartree): -385.896748
Internal energy at 298.15 K (Hartree): -385.888909
Enthalpy at 298.15 K (Hartree): -385.887965
Free energy at 298.15 K (Hartree): -385.929747
Heat capacity at 298.15 K (cal/mol K): 30.029
Atomization energy at 0 K (kcal/mol): -1917.2050298671
Atomization energy at 298.15 K (kcal/mol): -1929.173509024
Atomization enthalpy at 298.15 K (kcal/mol): -1939.842417042
Atomization free energy at 298.15 K (kcal/mol): -1788.6573011811