Molecule SMILES: CC(CO)C1CC1C#C
Rotational constants A, B, C (GHz): 2.15574, 1.18032, 0.86604
Dipole moment mu (Debye): 1.3669
Isotropic polarizability alpha (Bohr^3): 85.22
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0491
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 1397.1208
Zero-point vibrational energy (Hartree): 0.179992
Internal energy at 0 K (Hartree): -387.042726
Internal energy at 298.15 K (Hartree): -387.032375
Enthalpy at 298.15 K (Hartree): -387.031431
Free energy at 298.15 K (Hartree): -387.078072
Heat capacity at 298.15 K (cal/mol K): 38.278
Atomization energy at 0 K (kcal/mol): -2008.4649187551
Atomization energy at 298.15 K (kcal/mol): -2020.634200792
Atomization enthalpy at 298.15 K (kcal/mol): -2032.48910082
Atomization free energy at 298.15 K (kcal/mol): -1868.01899192