Molecule SMILES: CC1CC=CCC=C1
Rotational constants A, B, C (GHz): 3.30201, 1.77228, 1.21914
Dipole moment mu (Debye): 0.1154
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1036.1852
Zero-point vibrational energy (Hartree): 0.178486
Internal energy at 0 K (Hartree): -311.88133
Internal energy at 298.15 K (Hartree): -311.873386
Enthalpy at 298.15 K (Hartree): -311.872442
Free energy at 298.15 K (Hartree): -311.914051
Heat capacity at 298.15 K (cal/mol K): 30.54
Atomization energy at 0 K (kcal/mol): -1947.711379902
Atomization energy at 298.15 K (kcal/mol): -1960.502523358
Atomization enthalpy at 298.15 K (kcal/mol): -1971.76505489
Atomization free energy at 298.15 K (kcal/mol): -1815.001384019