Molecule SMILES: OCCCC1CCC=C1
Rotational constants A, B, C (GHz): 5.13857, 0.61687, 0.57282
Dipole moment mu (Debye): 1.364
Isotropic polarizability alpha (Bohr^3): 88.53
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1963.088
Zero-point vibrational energy (Hartree): 0.2062
Internal energy at 0 K (Hartree): -388.3012
Internal energy at 298.15 K (Hartree): -388.291334
Enthalpy at 298.15 K (Hartree): -388.29039
Free energy at 298.15 K (Hartree): -388.337021
Heat capacity at 298.15 K (cal/mol K): 36.048
Atomization energy at 0 K (kcal/mol): -2170.317060107
Atomization energy at 298.15 K (kcal/mol): -2184.567789497
Atomization enthalpy at 298.15 K (kcal/mol): -2197.608681535
Atomization free energy at 298.15 K (kcal/mol): -2016.798238275