Molecule SMILES: OC1C2C1C1=CCCC21
Rotational constants A, B, C (GHz): 4.07611, 1.17664, 1.08182
Dipole moment mu (Debye): 1.0959
Isotropic polarizability alpha (Bohr^3): 82.53
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1165.7627
Zero-point vibrational energy (Hartree): 0.160549
Internal energy at 0 K (Hartree): -385.838553
Internal energy at 298.15 K (Hartree): -385.831087
Enthalpy at 298.15 K (Hartree): -385.830143
Free energy at 298.15 K (Hartree): -385.870167
Heat capacity at 298.15 K (cal/mol K): 30.489
Atomization energy at 0 K (kcal/mol): -1880.687143612
Atomization energy at 298.15 K (kcal/mol): -1892.8896836261
Atomization enthalpy at 298.15 K (kcal/mol): -1903.558591644
Atomization free energy at 298.15 K (kcal/mol): -1751.270314961