Molecule SMILES: CC1=CC2OC2C2NC12
Rotational constants A, B, C (GHz): 2.78853, 1.71046, 1.21987
Dipole moment mu (Debye): 3.2297
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1041.2811
Zero-point vibrational energy (Hartree): 0.149114
Internal energy at 0 K (Hartree): -401.914354
Internal energy at 298.15 K (Hartree): -401.906918
Enthalpy at 298.15 K (Hartree): -401.905974
Free energy at 298.15 K (Hartree): -401.946028
Heat capacity at 298.15 K (cal/mol K): 29.62
Atomization energy at 0 K (kcal/mol): -1779.6487819771
Atomization energy at 298.15 K (kcal/mol): -1790.9809670081
Atomization enthalpy at 298.15 K (kcal/mol): -1801.056879021
Atomization free energy at 298.15 K (kcal/mol): -1656.646977833