Molecule SMILES: CC1(C)CNC(C=O)=N1
Rotational constants A, B, C (GHz): 3.64586, 1.0394, 0.98575
Dipole moment mu (Debye): 2.5098
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0669
HOMO-LUMO gap (Hartree): 0.1638
Electronic spatial extent r2 (Bohr^2): 1281.8083
Zero-point vibrational energy (Hartree): 0.158737
Internal energy at 0 K (Hartree): -419.241418
Internal energy at 298.15 K (Hartree): -419.232325
Enthalpy at 298.15 K (Hartree): -419.23138
Free energy at 298.15 K (Hartree): -419.275068
Heat capacity at 298.15 K (cal/mol K): 33.94
Atomization energy at 0 K (kcal/mol): -1835.9375942951
Atomization energy at 298.15 K (kcal/mol): -1847.1179221481
Atomization enthalpy at 298.15 K (kcal/mol): -1857.786202657
Atomization free energy at 298.15 K (kcal/mol): -1707.18216013