Molecule SMILES: OCCC1OC1C#C
Rotational constants A, B, C (GHz): 3.87282, 1.09336, 0.92282
Dipole moment mu (Debye): 1.0846
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1228.4553
Zero-point vibrational energy (Hartree): 0.127804
Internal energy at 0 K (Hartree): -383.673545
Internal energy at 298.15 K (Hartree): -383.664778
Enthalpy at 298.15 K (Hartree): -383.663833
Free energy at 298.15 K (Hartree): -383.707549
Heat capacity at 298.15 K (cal/mol K): 30.984
Atomization energy at 0 K (kcal/mol): -1544.657956639
Atomization energy at 298.15 K (kcal/mol): -1553.3771941941
Atomization enthalpy at 298.15 K (kcal/mol): -1562.267114197
Atomization free energy at 298.15 K (kcal/mol): -1438.982931003