Molecule SMILES: CC1(CO)NCC1C#N
Rotational constants A, B, C (GHz): 3.04662, 1.14132, 0.9999
Dipole moment mu (Debye): 3.7245
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1229.1195
Zero-point vibrational energy (Hartree): 0.158951
Internal energy at 0 K (Hartree): -419.195758
Internal energy at 298.15 K (Hartree): -419.186331
Enthalpy at 298.15 K (Hartree): -419.185387
Free energy at 298.15 K (Hartree): -419.229947
Heat capacity at 298.15 K (cal/mol K): 34.709
Atomization energy at 0 K (kcal/mol): -1807.2855333551
Atomization energy at 298.15 K (kcal/mol): -1818.256273202
Atomization enthalpy at 298.15 K (kcal/mol): -1828.92518122
Atomization free energy at 298.15 K (kcal/mol): -1678.868326541