Molecule SMILES: CC1(CO)NC1C1CN1
Rotational constants A, B, C (GHz): 3.2318, 1.06306, 0.90528
Dipole moment mu (Debye): 3.8732
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1347.4976
Zero-point vibrational energy (Hartree): 0.182745
Internal energy at 0 K (Hartree): -420.35159
Internal energy at 298.15 K (Hartree): -420.341957
Enthalpy at 298.15 K (Hartree): -420.341013
Free energy at 298.15 K (Hartree): -420.385886
Heat capacity at 298.15 K (cal/mol K): 35.815
Atomization energy at 0 K (kcal/mol): -1904.728895929
Atomization energy at 298.15 K (kcal/mol): -1917.34747441
Atomization enthalpy at 298.15 K (kcal/mol): -1929.202374438
Atomization free energy at 298.15 K (kcal/mol): -1763.0078708061