Molecule SMILES: OC1CC=C2CCC=C12
Rotational constants A, B, C (GHz): 2.95171, 1.49639, 1.05103
Dipole moment mu (Debye): 1.1166
Isotropic polarizability alpha (Bohr^3): 86.9
HOMO energy (Hartree): -0.1987
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.1948
Electronic spatial extent r2 (Bohr^2): 1150.7487
Zero-point vibrational energy (Hartree): 0.161066
Internal energy at 0 K (Hartree): -385.913147
Internal energy at 298.15 K (Hartree): -385.905186
Enthalpy at 298.15 K (Hartree): -385.904242
Free energy at 298.15 K (Hartree): -385.946063
Heat capacity at 298.15 K (cal/mol K): 30.829
Atomization energy at 0 K (kcal/mol): -1927.495549958
Atomization energy at 298.15 K (kcal/mol): -1939.3874730171
Atomization enthalpy at 298.15 K (kcal/mol): -1950.056381035
Atomization free energy at 298.15 K (kcal/mol): -1798.8957380251