Molecule SMILES: CC1=CC2NC11COC21
Rotational constants A, B, C (GHz): 2.31418, 2.1526, 1.49566
Dipole moment mu (Debye): 0.7023
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 942.0953
Zero-point vibrational energy (Hartree): 0.147485
Internal energy at 0 K (Hartree): -401.791007
Internal energy at 298.15 K (Hartree): -401.783643
Enthalpy at 298.15 K (Hartree): -401.782699
Free energy at 298.15 K (Hartree): -401.822391
Heat capacity at 298.15 K (cal/mol K): 29.944
Atomization energy at 0 K (kcal/mol): -1702.247429354
Atomization energy at 298.15 K (kcal/mol): -1713.624795033
Atomization enthalpy at 298.15 K (kcal/mol): -1723.700707046
Atomization free energy at 298.15 K (kcal/mol): -1579.0636476