Molecule SMILES: C1C=CC2OC2C2NC12
Rotational constants A, B, C (GHz): 2.52472, 2.00223, 1.35459
Dipole moment mu (Debye): 2.9165
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 965.0157
Zero-point vibrational energy (Hartree): 0.150588
Internal energy at 0 K (Hartree): -401.904119
Internal energy at 298.15 K (Hartree): -401.897208
Enthalpy at 298.15 K (Hartree): -401.896264
Free energy at 298.15 K (Hartree): -401.935062
Heat capacity at 298.15 K (cal/mol K): 28.489
Atomization energy at 0 K (kcal/mol): -1773.226227362
Atomization energy at 298.15 K (kcal/mol): -1784.887854618
Atomization enthalpy at 298.15 K (kcal/mol): -1794.963766631
Atomization free energy at 298.15 K (kcal/mol): -1649.765714139