Molecule SMILES: CC1NC1C#CC=O
Rotational constants A, B, C (GHz): 5.58743, 0.87094, 0.80191
Dipole moment mu (Debye): 4.3327
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0615
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1380.7358
Zero-point vibrational energy (Hartree): 0.117172
Internal energy at 0 K (Hartree): -362.614015
Internal energy at 298.15 K (Hartree): -362.605452
Enthalpy at 298.15 K (Hartree): -362.604508
Free energy at 298.15 K (Hartree): -362.64826
Heat capacity at 298.15 K (cal/mol K): 29.125
Atomization energy at 0 K (kcal/mol): -1495.374027288
Atomization energy at 298.15 K (kcal/mol): -1503.3327239351
Atomization enthalpy at 298.15 K (kcal/mol): -1511.630275442
Atomization free energy at 298.15 K (kcal/mol): -1396.48362896