Molecule SMILES: OC(CC#C)C1CCC1
Rotational constants A, B, C (GHz): 4.64942, 0.79088, 0.75392
Dipole moment mu (Debye): 1.6352
Isotropic polarizability alpha (Bohr^3): 85.08
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0495
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1568.3115
Zero-point vibrational energy (Hartree): 0.180782
Internal energy at 0 K (Hartree): -387.043538
Internal energy at 298.15 K (Hartree): -387.033656
Enthalpy at 298.15 K (Hartree): -387.032711
Free energy at 298.15 K (Hartree): -387.078699
Heat capacity at 298.15 K (cal/mol K): 36.694
Atomization energy at 0 K (kcal/mol): -2008.9744560631
Atomization energy at 298.15 K (kcal/mol): -2021.4380398211
Atomization enthalpy at 298.15 K (kcal/mol): -2033.29231234
Atomization free energy at 298.15 K (kcal/mol): -1868.412440063