Molecule SMILES: CC1(CC#N)NC1CO
Rotational constants A, B, C (GHz): 4.33791, 0.79181, 0.75282
Dipole moment mu (Debye): 2.7233
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1518.3047
Zero-point vibrational energy (Hartree): 0.158247
Internal energy at 0 K (Hartree): -419.194213
Internal energy at 298.15 K (Hartree): -419.18436
Enthalpy at 298.15 K (Hartree): -419.183416
Free energy at 298.15 K (Hartree): -419.229656
Heat capacity at 298.15 K (cal/mol K): 35.402
Atomization energy at 0 K (kcal/mol): -1806.31603195
Atomization energy at 298.15 K (kcal/mol): -1817.0194529631
Atomization enthalpy at 298.15 K (kcal/mol): -1827.6883609811
Atomization free energy at 298.15 K (kcal/mol): -1678.685721422