Molecule SMILES: CC1C2CNC1C(=N)O2
Rotational constants A, B, C (GHz): 2.92722, 1.51612, 1.46159
Dipole moment mu (Debye): 2.5948
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1006.2129
Zero-point vibrational energy (Hartree): 0.162905
Internal energy at 0 K (Hartree): -419.224079
Internal energy at 298.15 K (Hartree): -419.216632
Enthalpy at 298.15 K (Hartree): -419.215688
Free energy at 298.15 K (Hartree): -419.255665
Heat capacity at 298.15 K (cal/mol K): 29.93
Atomization energy at 0 K (kcal/mol): -1825.0572157441
Atomization energy at 298.15 K (kcal/mol): -1837.2704234111
Atomization enthalpy at 298.15 K (kcal/mol): -1847.939331429
Atomization free energy at 298.15 K (kcal/mol): -1695.0066030031