Molecule SMILES: O=CC1COC(C1)C#C
Rotational constants A, B, C (GHz): 3.60352, 0.97526, 0.91089
Dipole moment mu (Debye): 1.8191
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1295.9158
Zero-point vibrational energy (Hartree): 0.134732
Internal energy at 0 K (Hartree): -421.799926
Internal energy at 298.15 K (Hartree): -421.791222
Enthalpy at 298.15 K (Hartree): -421.790278
Free energy at 298.15 K (Hartree): -421.834481
Heat capacity at 298.15 K (cal/mol K): 31.387
Atomization energy at 0 K (kcal/mol): -1720.1151206201
Atomization energy at 298.15 K (kcal/mol): -1729.7630714951
Atomization enthalpy at 298.15 K (kcal/mol): -1739.245987503
Atomization free energy at 298.15 K (kcal/mol): -1605.658734038