Molecule SMILES: CC(=N)OC1CC2NC12
Rotational constants A, B, C (GHz): 4.02888, 1.02266, 0.90729
Dipole moment mu (Debye): 0.9551
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1328.7065
Zero-point vibrational energy (Hartree): 0.159277
Internal energy at 0 K (Hartree): -419.168039
Internal energy at 298.15 K (Hartree): -419.159323
Enthalpy at 298.15 K (Hartree): -419.158379
Free energy at 298.15 K (Hartree): -419.202255
Heat capacity at 298.15 K (cal/mol K): 32.273
Atomization energy at 0 K (kcal/mol): -1789.8916113841
Atomization energy at 298.15 K (kcal/mol): -1801.30851013
Atomization enthalpy at 298.15 K (kcal/mol): -1811.977418148
Atomization free energy at 298.15 K (kcal/mol): -1661.491347313