Molecule SMILES: OCCC(C#C)C1CO1
Rotational constants A, B, C (GHz): 2.69522, 0.9365, 0.76212
Dipole moment mu (Debye): 1.4587
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0439
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1502.7378
Zero-point vibrational energy (Hartree): 0.156515
Internal energy at 0 K (Hartree): -422.957586
Internal energy at 298.15 K (Hartree): -422.947591
Enthalpy at 298.15 K (Hartree): -422.946646
Free energy at 298.15 K (Hartree): -422.993193
Heat capacity at 298.15 K (cal/mol K): 35.776
Atomization energy at 0 K (kcal/mol): -1818.7055696461
Atomization energy at 298.15 K (kcal/mol): -1829.32051189
Atomization enthalpy at 298.15 K (kcal/mol): -1839.988792399
Atomization free energy at 298.15 K (kcal/mol): -1691.5383607601