Molecule SMILES: OCC(O)CCCC#C
Rotational constants A, B, C (GHz): 5.92511, 0.51461, 0.49028
Dipole moment mu (Debye): 1.9263
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0501
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 2184.8181
Zero-point vibrational energy (Hartree): 0.179691
Internal energy at 0 K (Hartree): -424.189722
Internal energy at 298.15 K (Hartree): -424.178892
Enthalpy at 298.15 K (Hartree): -424.177948
Free energy at 298.15 K (Hartree): -424.22655
Heat capacity at 298.15 K (cal/mol K): 38.938
Atomization energy at 0 K (kcal/mol): -1964.0303789561
Atomization energy at 298.15 K (kcal/mol): -1975.898456673
Atomization enthalpy at 298.15 K (kcal/mol): -1987.753356701
Atomization free energy at 298.15 K (kcal/mol): -1824.258396787