Molecule SMILES: CC1OC1C1OC1C#C
Rotational constants A, B, C (GHz): 3.58976, 0.97536, 0.8376
Dipole moment mu (Debye): 0.2842
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1376.1539
Zero-point vibrational energy (Hartree): 0.132689
Internal energy at 0 K (Hartree): -421.744623
Internal energy at 298.15 K (Hartree): -421.735524
Enthalpy at 298.15 K (Hartree): -421.73458
Free energy at 298.15 K (Hartree): -421.77924
Heat capacity at 298.15 K (cal/mol K): 33.051
Atomization energy at 0 K (kcal/mol): -1685.411990393
Atomization energy at 298.15 K (kcal/mol): -1694.8120752131
Atomization enthalpy at 298.15 K (kcal/mol): -1704.294991221
Atomization free energy at 298.15 K (kcal/mol): -1570.994509369