Molecule SMILES: OCCC#CCC1CO1
Rotational constants A, B, C (GHz): 4.61168, 0.51952, 0.48033
Dipole moment mu (Debye): 1.1569
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 2236.5055
Zero-point vibrational energy (Hartree): 0.156988
Internal energy at 0 K (Hartree): -422.967793
Internal energy at 298.15 K (Hartree): -422.957479
Enthalpy at 298.15 K (Hartree): -422.956534
Free energy at 298.15 K (Hartree): -423.005826
Heat capacity at 298.15 K (cal/mol K): 35.2
Atomization energy at 0 K (kcal/mol): -1825.110554009
Atomization energy at 298.15 K (kcal/mol): -1835.5253208821
Atomization enthalpy at 298.15 K (kcal/mol): -1846.193601391
Atomization free energy at 298.15 K (kcal/mol): -1699.465681957