Molecule SMILES: OC1CC=CCC=C1
Rotational constants A, B, C (GHz): 2.86789, 2.10194, 1.4919
Dipole moment mu (Debye): 1.9357
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 899.1973
Zero-point vibrational energy (Hartree): 0.155363
Internal energy at 0 K (Hartree): -347.806212
Internal energy at 298.15 K (Hartree): -347.798579
Enthalpy at 298.15 K (Hartree): -347.797635
Free energy at 298.15 K (Hartree): -347.83853
Heat capacity at 298.15 K (cal/mol K): 29.143
Atomization energy at 0 K (kcal/mol): -1764.2409259911
Atomization energy at 298.15 K (kcal/mol): -1775.449491749
Atomization enthalpy at 298.15 K (kcal/mol): -1785.526031271
Atomization free energy at 298.15 K (kcal/mol): -1644.3929820811