Molecule SMILES: OC1COC1CC#C
Rotational constants A, B, C (GHz): 4.33319, 1.31015, 1.08232
Dipole moment mu (Debye): 3.0878
Isotropic polarizability alpha (Bohr^3): 66.71
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0518
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 1071.4854
Zero-point vibrational energy (Hartree): 0.128293
Internal energy at 0 K (Hartree): -383.676776
Internal energy at 298.15 K (Hartree): -383.668275
Enthalpy at 298.15 K (Hartree): -383.66733
Free energy at 298.15 K (Hartree): -383.710442
Heat capacity at 298.15 K (cal/mol K): 30.235
Atomization energy at 0 K (kcal/mol): -1546.6854382181
Atomization energy at 298.15 K (kcal/mol): -1555.571593167
Atomization enthalpy at 298.15 K (kcal/mol): -1564.46151317
Atomization free energy at 298.15 K (kcal/mol): -1440.79831454