Molecule SMILES: CC1(C)CNC(CO)=N1
Rotational constants A, B, C (GHz): 2.82515, 1.13592, 0.99385
Dipole moment mu (Debye): 3.5922
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1307.5161
Zero-point vibrational energy (Hartree): 0.182252
Internal energy at 0 K (Hartree): -420.431115
Internal energy at 298.15 K (Hartree): -420.42144
Enthalpy at 298.15 K (Hartree): -420.420496
Free energy at 298.15 K (Hartree): -420.465427
Heat capacity at 298.15 K (cal/mol K): 36.366
Atomization energy at 0 K (kcal/mol): -1954.631549154
Atomization energy at 298.15 K (kcal/mol): -1967.2237722571
Atomization enthalpy at 298.15 K (kcal/mol): -1979.0786722851
Atomization free energy at 298.15 K (kcal/mol): -1812.920564175