Molecule SMILES: CC1(C)CNC(=N)C1=O
Rotational constants A, B, C (GHz): 2.50252, 1.51969, 1.19665
Dipole moment mu (Debye): 5.4385
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0514
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 1111.3996
Zero-point vibrational energy (Hartree): 0.15921
Internal energy at 0 K (Hartree): -419.244819
Internal energy at 298.15 K (Hartree): -419.235699
Enthalpy at 298.15 K (Hartree): -419.234755
Free energy at 298.15 K (Hartree): -419.278407
Heat capacity at 298.15 K (cal/mol K): 34.338
Atomization energy at 0 K (kcal/mol): -1838.071752404
Atomization energy at 298.15 K (kcal/mol): -1849.2351375141
Atomization enthalpy at 298.15 K (kcal/mol): -1859.9040455321
Atomization free energy at 298.15 K (kcal/mol): -1709.2774126811