Molecule SMILES: CC1CNC(C)C(=N)O1
Rotational constants A, B, C (GHz): 2.34397, 1.46617, 1.07593
Dipole moment mu (Debye): 2.9353
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1211.4834
Zero-point vibrational energy (Hartree): 0.183853
Internal energy at 0 K (Hartree): -420.422376
Internal energy at 298.15 K (Hartree): -420.413229
Enthalpy at 298.15 K (Hartree): -420.412285
Free energy at 298.15 K (Hartree): -420.456269
Heat capacity at 298.15 K (cal/mol K): 34.787
Atomization energy at 0 K (kcal/mol): -1949.147748003
Atomization energy at 298.15 K (kcal/mol): -1962.0712958581
Atomization enthalpy at 298.15 K (kcal/mol): -1973.926195886
Atomization free energy at 298.15 K (kcal/mol): -1807.1738367531