Molecule SMILES: CC(CO)C#CC1CN1
Rotational constants A, B, C (GHz): 4.40011, 0.5941, 0.54731
Dipole moment mu (Debye): 1.0724
Isotropic polarizability alpha (Bohr^3): 87.16
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 2021.207
Zero-point vibrational energy (Hartree): 0.169576
Internal energy at 0 K (Hartree): -403.088631
Internal energy at 298.15 K (Hartree): -403.078151
Enthalpy at 298.15 K (Hartree): -403.077207
Free energy at 298.15 K (Hartree): -403.126151
Heat capacity at 298.15 K (cal/mol K): 36.613
Atomization energy at 0 K (kcal/mol): -1888.6665480561
Atomization energy at 298.15 K (kcal/mol): -1899.865701179
Atomization enthalpy at 298.15 K (kcal/mol): -1911.127605202
Atomization free energy at 298.15 K (kcal/mol): -1755.962199754