Molecule SMILES: CC1CNC(=N1)C1CO1
Rotational constants A, B, C (GHz): 4.36794, 1.00091, 0.9198
Dipole moment mu (Debye): 2.1612
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1325.2403
Zero-point vibrational energy (Hartree): 0.159922
Internal energy at 0 K (Hartree): -419.200312
Internal energy at 298.15 K (Hartree): -419.191559
Enthalpy at 298.15 K (Hartree): -419.190615
Free energy at 298.15 K (Hartree): -419.234266
Heat capacity at 298.15 K (cal/mol K): 32.14
Atomization energy at 0 K (kcal/mol): -1810.143209341
Atomization energy at 298.15 K (kcal/mol): -1821.536890254
Atomization enthalpy at 298.15 K (kcal/mol): -1832.205798272
Atomization free energy at 298.15 K (kcal/mol): -1681.578537912