Molecule SMILES: OC1COCOC1C#C
Rotational constants A, B, C (GHz): 2.1123, 1.71802, 1.2269
Dipole moment mu (Debye): 1.5265
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 1052.4201
Zero-point vibrational energy (Hartree): 0.135486
Internal energy at 0 K (Hartree): -458.9134
Internal energy at 298.15 K (Hartree): -458.904936
Enthalpy at 298.15 K (Hartree): -458.903992
Free energy at 298.15 K (Hartree): -458.946226
Heat capacity at 298.15 K (cal/mol K): 32.052
Atomization energy at 0 K (kcal/mol): -1654.6452241231
Atomization energy at 298.15 K (kcal/mol): -1664.443149649
Atomization enthalpy at 298.15 K (kcal/mol): -1673.926065657
Atomization free energy at 298.15 K (kcal/mol): -1538.8478508081