Molecule SMILES: OC1COC(CC#C)C1
Rotational constants A, B, C (GHz): 3.30509, 1.02182, 0.97022
Dipole moment mu (Debye): 2.5224
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1295.5782
Zero-point vibrational energy (Hartree): 0.158059
Internal energy at 0 K (Hartree): -422.993743
Internal energy at 298.15 K (Hartree): -422.98456
Enthalpy at 298.15 K (Hartree): -422.983616
Free energy at 298.15 K (Hartree): -423.02815
Heat capacity at 298.15 K (cal/mol K): 34.134
Atomization energy at 0 K (kcal/mol): -1841.3944125591
Atomization energy at 298.15 K (kcal/mol): -1852.518892111
Atomization enthalpy at 298.15 K (kcal/mol): -1863.187800129
Atomization free energy at 298.15 K (kcal/mol): -1713.474192873