Molecule SMILES: CC12OC3=NCC1C23
Rotational constants A, B, C (GHz): 4.44389, 2.20421, 1.799
Dipole moment mu (Debye): 3.9003
Isotropic polarizability alpha (Bohr^3): 66.31
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): -0.0514
HOMO-LUMO gap (Hartree): 0.163
Electronic spatial extent r2 (Bohr^2): 751.6928
Zero-point vibrational energy (Hartree): 0.117404
Internal energy at 0 K (Hartree): -362.52919
Internal energy at 298.15 K (Hartree): -362.52259
Enthalpy at 298.15 K (Hartree): -362.521646
Free energy at 298.15 K (Hartree): -362.559429
Heat capacity at 298.15 K (cal/mol K): 26.026
Atomization energy at 0 K (kcal/mol): -1442.1455763631
Atomization energy at 298.15 K (kcal/mol): -1451.336073177
Atomization enthalpy at 298.15 K (kcal/mol): -1459.633624684
Atomization free energy at 298.15 K (kcal/mol): -1340.741376981