Molecule SMILES: CC1(NCC1C=O)C#N
Rotational constants A, B, C (GHz): 2.57816, 1.20757, 1.1112
Dipole moment mu (Debye): 2.9223
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0475
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1164.7541
Zero-point vibrational energy (Hartree): 0.134782
Internal energy at 0 K (Hartree): -418.00368
Internal energy at 298.15 K (Hartree): -417.994611
Enthalpy at 298.15 K (Hartree): -417.993667
Free energy at 298.15 K (Hartree): -418.037972
Heat capacity at 298.15 K (cal/mol K): 32.476
Atomization energy at 0 K (kcal/mol): -1687.097479567
Atomization energy at 298.15 K (kcal/mol): -1696.5157621481
Atomization enthalpy at 298.15 K (kcal/mol): -1705.998678156
Atomization free energy at 298.15 K (kcal/mol): -1572.1158679521