Molecule SMILES: OC1C2OC1C2C#C
Rotational constants A, B, C (GHz): 4.48383, 1.58956, 1.3452
Dipole moment mu (Debye): 1.2547
Isotropic polarizability alpha (Bohr^3): 63.54
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 891.4301
Zero-point vibrational energy (Hartree): 0.106028
Internal energy at 0 K (Hartree): -382.427228
Internal energy at 298.15 K (Hartree): -382.420443
Enthalpy at 298.15 K (Hartree): -382.419498
Free energy at 298.15 K (Hartree): -382.458042
Heat capacity at 298.15 K (cal/mol K): 26.616
Atomization energy at 0 K (kcal/mol): -1390.4344422001
Atomization energy at 298.15 K (kcal/mol): -1398.620297105
Atomization enthalpy at 298.15 K (kcal/mol): -1406.324225098
Atomization free energy at 298.15 K (kcal/mol): -1296.128624626