Molecule SMILES: OC1CCC2=CCCC12
Rotational constants A, B, C (GHz): 2.70018, 1.57316, 1.20905
Dipole moment mu (Debye): 1.4933
Isotropic polarizability alpha (Bohr^3): 84.01
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1103.1205
Zero-point vibrational energy (Hartree): 0.185343
Internal energy at 0 K (Hartree): -387.116091
Internal energy at 298.15 K (Hartree): -387.108142
Enthalpy at 298.15 K (Hartree): -387.107198
Free energy at 298.15 K (Hartree): -387.148494
Heat capacity at 298.15 K (cal/mol K): 31.878
Atomization energy at 0 K (kcal/mol): -2054.50211654
Atomization energy at 298.15 K (kcal/mol): -2068.1786751951
Atomization enthalpy at 298.15 K (kcal/mol): -2080.033575223
Atomization free energy at 298.15 K (kcal/mol): -1912.2094307181