Molecule SMILES: CC1(CN1)C#CCC=O
Rotational constants A, B, C (GHz): 4.16003, 0.62755, 0.58456
Dipole moment mu (Debye): 3.9826
Isotropic polarizability alpha (Bohr^3): 83.78
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1892.0716
Zero-point vibrational energy (Hartree): 0.144808
Internal energy at 0 K (Hartree): -401.902528
Internal energy at 298.15 K (Hartree): -401.892551
Enthalpy at 298.15 K (Hartree): -401.891607
Free energy at 298.15 K (Hartree): -401.93997
Heat capacity at 298.15 K (cal/mol K): 34.585
Atomization energy at 0 K (kcal/mol): -1772.2278605431
Atomization energy at 298.15 K (kcal/mol): -1781.9655452051
Atomization enthalpy at 298.15 K (kcal/mol): -1792.041457218
Atomization free energy at 298.15 K (kcal/mol): -1652.8455283111