Molecule SMILES: CC1(CC(=O)CN1)C#N
Rotational constants A, B, C (GHz): 2.56311, 1.30175, 1.18356
Dipole moment mu (Debye): 4.6141
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1119.7689
Zero-point vibrational energy (Hartree): 0.135668
Internal energy at 0 K (Hartree): -418.039998
Internal energy at 298.15 K (Hartree): -418.031419
Enthalpy at 298.15 K (Hartree): -418.030475
Free energy at 298.15 K (Hartree): -418.073373
Heat capacity at 298.15 K (cal/mol K): 32.059
Atomization energy at 0 K (kcal/mol): -1709.8873514291
Atomization energy at 298.15 K (kcal/mol): -1719.6131134201
Atomization enthalpy at 298.15 K (kcal/mol): -1729.0960294281
Atomization free energy at 298.15 K (kcal/mol): -1594.330314061