Molecule SMILES: CCC1OC1(CO)C#C
Rotational constants A, B, C (GHz): 2.51698, 1.06711, 0.85117
Dipole moment mu (Debye): 2.2395
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1418.8742
Zero-point vibrational energy (Hartree): 0.155691
Internal energy at 0 K (Hartree): -422.96765
Internal energy at 298.15 K (Hartree): -422.957405
Enthalpy at 298.15 K (Hartree): -422.956461
Free energy at 298.15 K (Hartree): -423.003404
Heat capacity at 298.15 K (cal/mol K): 36.887
Atomization energy at 0 K (kcal/mol): -1825.0208202221
Atomization energy at 298.15 K (kcal/mol): -1835.478885216
Atomization enthalpy at 298.15 K (kcal/mol): -1846.147793234
Atomization free energy at 298.15 K (kcal/mol): -1697.945855159