Molecule SMILES: O=C1C=CC2CCC12
Rotational constants A, B, C (GHz): 3.63375, 2.17312, 1.55573
Dipole moment mu (Debye): 3.5958
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 819.8384
Zero-point vibrational energy (Hartree): 0.132655
Internal energy at 0 K (Hartree): -346.629133
Internal energy at 298.15 K (Hartree): -346.622664
Enthalpy at 298.15 K (Hartree): -346.62172
Free energy at 298.15 K (Hartree): -346.66006
Heat capacity at 298.15 K (cal/mol K): 24.982
Atomization energy at 0 K (kcal/mol): -1653.4648796941
Atomization energy at 298.15 K (kcal/mol): -1663.62676044
Atomization enthalpy at 298.15 K (kcal/mol): -1672.517307952
Atomization free energy at 298.15 K (kcal/mol): -1546.115032537