Molecule SMILES: O=C1CC2(CC#N)NC12
Rotational constants A, B, C (GHz): 4.74158, 0.94292, 0.88238
Dipole moment mu (Debye): 3.734
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1266.0219
Zero-point vibrational energy (Hartree): 0.112073
Internal energy at 0 K (Hartree): -416.786965
Internal energy at 298.15 K (Hartree): -416.778976
Enthalpy at 298.15 K (Hartree): -416.778031
Free energy at 298.15 K (Hartree): -416.820277
Heat capacity at 298.15 K (cal/mol K): 29.31
Atomization energy at 0 K (kcal/mol): -1551.4494865461
Atomization energy at 298.15 K (kcal/mol): -1559.7683733591
Atomization enthalpy at 298.15 K (kcal/mol): -1568.064669848
Atomization free energy at 298.15 K (kcal/mol): -1449.223877883