Molecule SMILES: O=C1CCOCC1C#C
Rotational constants A, B, C (GHz): 2.02263, 1.69681, 1.23552
Dipole moment mu (Debye): 1.6274
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1070.6801
Zero-point vibrational energy (Hartree): 0.135615
Internal energy at 0 K (Hartree): -421.811641
Internal energy at 298.15 K (Hartree): -421.803344
Enthalpy at 298.15 K (Hartree): -421.8024
Free energy at 298.15 K (Hartree): -421.844727
Heat capacity at 298.15 K (cal/mol K): 31.213
Atomization energy at 0 K (kcal/mol): -1727.4663885551
Atomization energy at 298.15 K (kcal/mol): -1737.369735593
Atomization enthalpy at 298.15 K (kcal/mol): -1746.852651601
Atomization free energy at 298.15 K (kcal/mol): -1612.088191252