Molecule SMILES: CC1(CC(N1)C#N)C=O
Rotational constants A, B, C (GHz): 3.84614, 0.94144, 0.86051
Dipole moment mu (Debye): 3.7044
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1333.1106
Zero-point vibrational energy (Hartree): 0.134717
Internal energy at 0 K (Hartree): -418.007205
Internal energy at 298.15 K (Hartree): -417.998199
Enthalpy at 298.15 K (Hartree): -417.997255
Free energy at 298.15 K (Hartree): -418.041489
Heat capacity at 298.15 K (cal/mol K): 32.495
Atomization energy at 0 K (kcal/mol): -1689.309448792
Atomization energy at 298.15 K (kcal/mol): -1698.7672644401
Atomization enthalpy at 298.15 K (kcal/mol): -1708.250180448
Atomization free energy at 298.15 K (kcal/mol): -1574.3228171051