Molecule SMILES: CC1NC2CC2OC1=N
Rotational constants A, B, C (GHz): 2.85828, 1.5713, 1.10398
Dipole moment mu (Debye): 3.2001
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1113.2556
Zero-point vibrational energy (Hartree): 0.160724
Internal energy at 0 K (Hartree): -419.195579
Internal energy at 298.15 K (Hartree): -419.187504
Enthalpy at 298.15 K (Hartree): -419.18656
Free energy at 298.15 K (Hartree): -419.228113
Heat capacity at 298.15 K (cal/mol K): 31.782
Atomization energy at 0 K (kcal/mol): -1807.1732092441
Atomization energy at 298.15 K (kcal/mol): -1818.992341259
Atomization enthalpy at 298.15 K (kcal/mol): -1829.661249277
Atomization free energy at 298.15 K (kcal/mol): -1677.717475035