Molecule SMILES: OC12COC1CC2C#C
Rotational constants A, B, C (GHz): 2.46823, 1.43227, 1.31065
Dipole moment mu (Debye): 1.8489
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1056.0022
Zero-point vibrational energy (Hartree): 0.134008
Internal energy at 0 K (Hartree): -421.7504
Internal energy at 298.15 K (Hartree): -421.741917
Enthalpy at 298.15 K (Hartree): -421.740973
Free energy at 298.15 K (Hartree): -421.78356
Heat capacity at 298.15 K (cal/mol K): 32.248
Atomization energy at 0 K (kcal/mol): -1689.0371098861
Atomization energy at 298.15 K (kcal/mol): -1698.82374025
Atomization enthalpy at 298.15 K (kcal/mol): -1708.306656258
Atomization free energy at 298.15 K (kcal/mol): -1573.705348249