Molecule SMILES: C1C=CC2COC=NC12
Rotational constants A, B, C (GHz): 3.48325, 1.53664, 1.11791
Dipole moment mu (Debye): 2.0712
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1056.7734
Zero-point vibrational energy (Hartree): 0.151325
Internal energy at 0 K (Hartree): -401.962217
Internal energy at 298.15 K (Hartree): -401.955368
Enthalpy at 298.15 K (Hartree): -401.954424
Free energy at 298.15 K (Hartree): -401.993389
Heat capacity at 298.15 K (cal/mol K): 27.649
Atomization energy at 0 K (kcal/mol): -1809.6832452441
Atomization energy at 298.15 K (kcal/mol): -1821.3837780581
Atomization enthalpy at 298.15 K (kcal/mol): -1831.459690071
Atomization free energy at 298.15 K (kcal/mol): -1686.366431582