Molecule SMILES: CC1(CC=O)NC1C#N
Rotational constants A, B, C (GHz): 4.12946, 0.92035, 0.84991
Dipole moment mu (Debye): 4.5747
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): -0.0547
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1340.5975
Zero-point vibrational energy (Hartree): 0.133868
Internal energy at 0 K (Hartree): -418.003265
Internal energy at 298.15 K (Hartree): -417.99383
Enthalpy at 298.15 K (Hartree): -417.992885
Free energy at 298.15 K (Hartree): -418.038303
Heat capacity at 298.15 K (cal/mol K): 33.128
Atomization energy at 0 K (kcal/mol): -1686.837063332
Atomization energy at 298.15 K (kcal/mol): -1696.025677619
Atomization enthalpy at 298.15 K (kcal/mol): -1705.5079661181
Atomization free energy at 298.15 K (kcal/mol): -1572.323573431