Molecule SMILES: O=C1OCCC1C#C
Rotational constants A, B, C (GHz): 2.92842, 2.06517, 1.48402
Dipole moment mu (Debye): 4.1601
Isotropic polarizability alpha (Bohr^3): 62.67
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 852.9365
Zero-point vibrational energy (Hartree): 0.107444
Internal energy at 0 K (Hartree): -382.548846
Internal energy at 298.15 K (Hartree): -382.541682
Enthalpy at 298.15 K (Hartree): -382.540738
Free energy at 298.15 K (Hartree): -382.580525
Heat capacity at 298.15 K (cal/mol K): 26.272
Atomization energy at 0 K (kcal/mol): -1466.7508317621
Atomization energy at 298.15 K (kcal/mol): -1474.698860756
Atomization enthalpy at 298.15 K (kcal/mol): -1482.403416258
Atomization free energy at 298.15 K (kcal/mol): -1372.987809473