Molecule SMILES: OC1C=C2CCC3C1C23
Rotational constants A, B, C (GHz): 2.97807, 1.61374, 1.48052
Dipole moment mu (Debye): 2.051
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 973.9004
Zero-point vibrational energy (Hartree): 0.16198
Internal energy at 0 K (Hartree): -385.848983
Internal energy at 298.15 K (Hartree): -385.841936
Enthalpy at 298.15 K (Hartree): -385.840992
Free energy at 298.15 K (Hartree): -385.880105
Heat capacity at 298.15 K (cal/mol K): 29.424
Atomization energy at 0 K (kcal/mol): -1887.232062482
Atomization energy at 298.15 K (kcal/mol): -1899.6975287671
Atomization enthalpy at 298.15 K (kcal/mol): -1910.366436785
Atomization free energy at 298.15 K (kcal/mol): -1757.506499403