Molecule SMILES: CC1(NCC1C#N)C=O
Rotational constants A, B, C (GHz): 2.50888, 1.27853, 1.21895
Dipole moment mu (Debye): 3.8881
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1113.8981
Zero-point vibrational energy (Hartree): 0.13467
Internal energy at 0 K (Hartree): -418.008049
Internal energy at 298.15 K (Hartree): -417.99902
Enthalpy at 298.15 K (Hartree): -417.998076
Free energy at 298.15 K (Hartree): -418.042076
Heat capacity at 298.15 K (cal/mol K): 32.419
Atomization energy at 0 K (kcal/mol): -1689.8390663881
Atomization energy at 298.15 K (kcal/mol): -1699.282449329
Atomization enthalpy at 298.15 K (kcal/mol): -1708.765365337
Atomization free energy at 298.15 K (kcal/mol): -1574.6911648881