Molecule SMILES: C1OC2=NCC3C1C23
Rotational constants A, B, C (GHz): 3.9169, 2.71225, 2.06205
Dipole moment mu (Debye): 3.3097
Isotropic polarizability alpha (Bohr^3): 64.05
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 680.8877
Zero-point vibrational energy (Hartree): 0.121588
Internal energy at 0 K (Hartree): -362.599208
Internal energy at 298.15 K (Hartree): -362.593747
Enthalpy at 298.15 K (Hartree): -362.592803
Free energy at 298.15 K (Hartree): -362.628439
Heat capacity at 298.15 K (cal/mol K): 22.634
Atomization energy at 0 K (kcal/mol): -1486.082501525
Atomization energy at 298.15 K (kcal/mol): -1495.98773109
Atomization enthalpy at 298.15 K (kcal/mol): -1504.285282597
Atomization free energy at 298.15 K (kcal/mol): -1384.045773071