Molecule SMILES: CC1NC1(C)C#CC=O
Rotational constants A, B, C (GHz): 4.07478, 0.6904, 0.65551
Dipole moment mu (Debye): 3.4737
Isotropic polarizability alpha (Bohr^3): 89.49
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0625
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 1736.4545
Zero-point vibrational energy (Hartree): 0.144717
Internal energy at 0 K (Hartree): -401.909372
Internal energy at 298.15 K (Hartree): -401.899189
Enthalpy at 298.15 K (Hartree): -401.898245
Free energy at 298.15 K (Hartree): -401.945445
Heat capacity at 298.15 K (cal/mol K): 35.249
Atomization energy at 0 K (kcal/mol): -1776.5225321391
Atomization energy at 298.15 K (kcal/mol): -1786.130949947
Atomization enthalpy at 298.15 K (kcal/mol): -1796.20686196
Atomization free energy at 298.15 K (kcal/mol): -1656.281140086