Molecule SMILES: COC=NC1CC=CC1
Rotational constants A, B, C (GHz): 6.02071, 0.67842, 0.63794
Dipole moment mu (Debye): 2.807
Isotropic polarizability alpha (Bohr^3): 86.81
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1778.8334
Zero-point vibrational energy (Hartree): 0.170465
Internal energy at 0 K (Hartree): -403.152753
Internal energy at 298.15 K (Hartree): -403.14341
Enthalpy at 298.15 K (Hartree): -403.142466
Free energy at 298.15 K (Hartree): -403.18829
Heat capacity at 298.15 K (cal/mol K): 33.246
Atomization energy at 0 K (kcal/mol): -1928.903680154
Atomization energy at 298.15 K (kcal/mol): -1940.8163110101
Atomization enthalpy at 298.15 K (kcal/mol): -1952.078215033
Atomization free energy at 298.15 K (kcal/mol): -1794.954981505