Molecule SMILES: O=C1COC1CC#C
Rotational constants A, B, C (GHz): 4.93518, 1.24334, 1.04173
Dipole moment mu (Debye): 0.5856
Isotropic polarizability alpha (Bohr^3): 64.56
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1069.685
Zero-point vibrational energy (Hartree): 0.104429
Internal energy at 0 K (Hartree): -382.495743
Internal energy at 298.15 K (Hartree): -382.487862
Enthalpy at 298.15 K (Hartree): -382.486917
Free energy at 298.15 K (Hartree): -382.528698
Heat capacity at 298.15 K (cal/mol K): 27.889
Atomization energy at 0 K (kcal/mol): -1433.428221335
Atomization energy at 298.15 K (kcal/mol): -1440.9263263761
Atomization enthalpy at 298.15 K (kcal/mol): -1448.630254369
Atomization free energy at 298.15 K (kcal/mol): -1340.46590053