Molecule SMILES: OC1CCCC(O)C=C1
Rotational constants A, B, C (GHz): 2.86718, 1.15376, 0.87831
Dipole moment mu (Debye): 1.8501
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1330.8488
Zero-point vibrational energy (Hartree): 0.183147
Internal energy at 0 K (Hartree): -424.229298
Internal energy at 298.15 K (Hartree): -424.220368
Enthalpy at 298.15 K (Hartree): -424.219424
Free energy at 298.15 K (Hartree): -424.262521
Heat capacity at 298.15 K (cal/mol K): 35.208
Atomization energy at 0 K (kcal/mol): -1988.86467514
Atomization energy at 298.15 K (kcal/mol): -2001.925019957
Atomization enthalpy at 298.15 K (kcal/mol): -2013.779919985
Atomization free energy at 298.15 K (kcal/mol): -1846.8305230261