Molecule SMILES: OC(C#C)C1(O)CCC1
Rotational constants A, B, C (GHz): 2.60407, 1.33704, 1.1368
Dipole moment mu (Debye): 2.0159
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1151.8163
Zero-point vibrational energy (Hartree): 0.156531
Internal energy at 0 K (Hartree): -422.974168
Internal energy at 298.15 K (Hartree): -422.9646
Enthalpy at 298.15 K (Hartree): -422.963655
Free energy at 298.15 K (Hartree): -423.008177
Heat capacity at 298.15 K (cal/mol K): 36.434
Atomization energy at 0 K (kcal/mol): -1829.1109238841
Atomization energy at 298.15 K (kcal/mol): -1839.993812471
Atomization enthalpy at 298.15 K (kcal/mol): -1850.66209298
Atomization free energy at 298.15 K (kcal/mol): -1700.940955616