Molecule SMILES: OC1CC1(O)C#C
Rotational constants A, B, C (GHz): 5.09165, 1.93539, 1.76647
Dipole moment mu (Debye): 2.3038
Isotropic polarizability alpha (Bohr^3): 56.83
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 731.6978
Zero-point vibrational energy (Hartree): 0.098941
Internal energy at 0 K (Hartree): -344.390227
Internal energy at 298.15 K (Hartree): -344.382893
Enthalpy at 298.15 K (Hartree): -344.381949
Free energy at 298.15 K (Hartree): -344.420997
Heat capacity at 298.15 K (cal/mol K): 27.548
Atomization energy at 0 K (kcal/mol): -1271.064032639
Atomization energy at 298.15 K (kcal/mol): -1278.0162048501
Atomization enthalpy at 298.15 K (kcal/mol): -1285.128391856
Atomization free energy at 298.15 K (kcal/mol): -1185.857723074