Molecule SMILES: OC1CCC2C=CCC12
Rotational constants A, B, C (GHz): 2.46389, 1.73185, 1.22191
Dipole moment mu (Debye): 1.3571
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1077.395
Zero-point vibrational energy (Hartree): 0.185645
Internal energy at 0 K (Hartree): -387.116897
Internal energy at 298.15 K (Hartree): -387.109059
Enthalpy at 298.15 K (Hartree): -387.108115
Free energy at 298.15 K (Hartree): -387.149221
Heat capacity at 298.15 K (cal/mol K): 31.606
Atomization energy at 0 K (kcal/mol): -2055.007888794
Atomization energy at 298.15 K (kcal/mol): -2068.754100948
Atomization enthalpy at 298.15 K (kcal/mol): -2080.609000976
Atomization free energy at 298.15 K (kcal/mol): -1912.6656297611