Molecule SMILES: COC=NC1C2CCC12
Rotational constants A, B, C (GHz): 3.80855, 0.90136, 0.84739
Dipole moment mu (Debye): 2.901
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1453.8361
Zero-point vibrational energy (Hartree): 0.170343
Internal energy at 0 K (Hartree): -403.103926
Internal energy at 298.15 K (Hartree): -403.094791
Enthalpy at 298.15 K (Hartree): -403.093847
Free energy at 298.15 K (Hartree): -403.138999
Heat capacity at 298.15 K (cal/mol K): 32.943
Atomization energy at 0 K (kcal/mol): -1898.264298211
Atomization energy at 298.15 K (kcal/mol): -1910.307450939
Atomization enthalpy at 298.15 K (kcal/mol): -1921.569354962
Atomization free energy at 298.15 K (kcal/mol): -1764.0244353861