Molecule SMILES: CC1CN1C(C=O)C#N
Rotational constants A, B, C (GHz): 2.65979, 1.21953, 0.98951
Dipole moment mu (Debye): 4.5837
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1224.4633
Zero-point vibrational energy (Hartree): 0.13336
Internal energy at 0 K (Hartree): -417.987209
Internal energy at 298.15 K (Hartree): -417.977787
Enthalpy at 298.15 K (Hartree): -417.976843
Free energy at 298.15 K (Hartree): -418.02229
Heat capacity at 298.15 K (cal/mol K): 32.985
Atomization energy at 0 K (kcal/mol): -1676.761778828
Atomization energy at 298.15 K (kcal/mol): -1685.958550732
Atomization enthalpy at 298.15 K (kcal/mol): -1695.44146674
Atomization free energy at 298.15 K (kcal/mol): -1562.275271814