Molecule SMILES: CC1OC(=N)CC11CN1
Rotational constants A, B, C (GHz): 2.59828, 1.47923, 1.11871
Dipole moment mu (Debye): 4.0463
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 1134.6924
Zero-point vibrational energy (Hartree): 0.160211
Internal energy at 0 K (Hartree): -419.206647
Internal energy at 298.15 K (Hartree): -419.198329
Enthalpy at 298.15 K (Hartree): -419.197385
Free energy at 298.15 K (Hartree): -419.239672
Heat capacity at 298.15 K (cal/mol K): 32.059
Atomization energy at 0 K (kcal/mol): -1814.118478856
Atomization energy at 298.15 K (kcal/mol): -1825.7851261841
Atomization enthalpy at 298.15 K (kcal/mol): -1836.454034202
Atomization free energy at 298.15 K (kcal/mol): -1684.970851566