Molecule SMILES: O=C1COC1CCC#C
Rotational constants A, B, C (GHz): 4.13742, 0.75655, 0.67958
Dipole moment mu (Debye): 0.9126
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1605.3268
Zero-point vibrational energy (Hartree): 0.132988
Internal energy at 0 K (Hartree): -421.786832
Internal energy at 298.15 K (Hartree): -421.777619
Enthalpy at 298.15 K (Hartree): -421.776675
Free energy at 298.15 K (Hartree): -421.821942
Heat capacity at 298.15 K (cal/mol K): 32.738
Atomization energy at 0 K (kcal/mol): -1711.8985177741
Atomization energy at 298.15 K (kcal/mol): -1721.2270665681
Atomization enthalpy at 298.15 K (kcal/mol): -1730.709982576
Atomization free energy at 298.15 K (kcal/mol): -1597.790398687