Molecule SMILES: CNC12CC1COC2=N
Rotational constants A, B, C (GHz): 2.66708, 1.59934, 1.15143
Dipole moment mu (Debye): 2.1829
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1100.8373
Zero-point vibrational energy (Hartree): 0.161086
Internal energy at 0 K (Hartree): -419.20351
Internal energy at 298.15 K (Hartree): -419.195156
Enthalpy at 298.15 K (Hartree): -419.194212
Free energy at 298.15 K (Hartree): -419.236326
Heat capacity at 298.15 K (cal/mol K): 31.947
Atomization energy at 0 K (kcal/mol): -1812.149983123
Atomization energy at 298.15 K (kcal/mol): -1823.7940401271
Atomization enthalpy at 298.15 K (kcal/mol): -1834.462948145
Atomization free energy at 298.15 K (kcal/mol): -1682.8712064521