Molecule SMILES: OC(C#C)C1(O)COC1
Rotational constants A, B, C (GHz): 2.66372, 1.32149, 1.13689
Dipole moment mu (Debye): 2.763
Isotropic polarizability alpha (Bohr^3): 69.5
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1116.865
Zero-point vibrational energy (Hartree): 0.132771
Internal energy at 0 K (Hartree): -458.890211
Internal energy at 298.15 K (Hartree): -458.88083
Enthalpy at 298.15 K (Hartree): -458.879886
Free energy at 298.15 K (Hartree): -458.924508
Heat capacity at 298.15 K (cal/mol K): 34.515
Atomization energy at 0 K (kcal/mol): -1640.0939179221
Atomization energy at 298.15 K (kcal/mol): -1649.3164176951
Atomization enthalpy at 298.15 K (kcal/mol): -1658.7993337031
Atomization free energy at 298.15 K (kcal/mol): -1525.219610346