Molecule SMILES: O=C1OCCCC1C#C
Rotational constants A, B, C (GHz): 2.09993, 1.71172, 1.19001
Dipole moment mu (Debye): 4.3788
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1080.1337
Zero-point vibrational energy (Hartree): 0.136295
Internal energy at 0 K (Hartree): -421.832767
Internal energy at 298.15 K (Hartree): -421.824488
Enthalpy at 298.15 K (Hartree): -421.823544
Free energy at 298.15 K (Hartree): -421.865952
Heat capacity at 298.15 K (cal/mol K): 30.981
Atomization energy at 0 K (kcal/mol): -1740.723143689
Atomization energy at 298.15 K (kcal/mol): -1750.637785889
Atomization enthalpy at 298.15 K (kcal/mol): -1760.120701897
Atomization free energy at 298.15 K (kcal/mol): -1625.407069777