Molecule SMILES: CC1=CC2NC2COC1
Rotational constants A, B, C (GHz): 2.74393, 1.47116, 1.06213
Dipole moment mu (Debye): 2.3175
Isotropic polarizability alpha (Bohr^3): 83.04
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1177.9609
Zero-point vibrational energy (Hartree): 0.172495
Internal energy at 0 K (Hartree): -403.121114
Internal energy at 298.15 K (Hartree): -403.11287
Enthalpy at 298.15 K (Hartree): -403.111926
Free energy at 298.15 K (Hartree): -403.154031
Heat capacity at 298.15 K (cal/mol K): 31.971
Atomization energy at 0 K (kcal/mol): -1909.049922903
Atomization energy at 298.15 K (kcal/mol): -1921.65218615
Atomization enthalpy at 298.15 K (kcal/mol): -1932.914090173
Atomization free energy at 298.15 K (kcal/mol): -1773.457150674