Molecule SMILES: CN(C=N)c1ccoc1
Rotational constants A, B, C (GHz): 4.27558, 1.05829, 0.85289
Dipole moment mu (Debye): 1.4645
Isotropic polarizability alpha (Bohr^3): 79.83
HOMO energy (Hartree): -0.1989
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1297.3664
Zero-point vibrational energy (Hartree): 0.137177
Internal energy at 0 K (Hartree): -418.027856
Internal energy at 298.15 K (Hartree): -418.01944
Enthalpy at 298.15 K (Hartree): -418.018495
Free energy at 298.15 K (Hartree): -418.061902
Heat capacity at 298.15 K (cal/mol K): 30.827
Atomization energy at 0 K (kcal/mol): -1702.268137151
Atomization energy at 298.15 K (kcal/mol): -1712.096183109
Atomization enthalpy at 298.15 K (kcal/mol): -1721.578471608
Atomization free energy at 298.15 K (kcal/mol): -1587.132158322