Molecule SMILES: NC1C(=N)OC11CC1
Rotational constants A, B, C (GHz): 3.50227, 1.85002, 1.38792
Dipole moment mu (Debye): 1.5016
Isotropic polarizability alpha (Bohr^3): 66.83
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 904.7923
Zero-point vibrational energy (Hartree): 0.131019
Internal energy at 0 K (Hartree): -379.894601
Internal energy at 298.15 K (Hartree): -379.88705
Enthalpy at 298.15 K (Hartree): -379.886105
Free energy at 298.15 K (Hartree): -379.926309
Heat capacity at 298.15 K (cal/mol K): 28.643
Atomization energy at 0 K (kcal/mol): -1522.497476304
Atomization energy at 298.15 K (kcal/mol): -1531.979137294
Atomization enthalpy at 298.15 K (kcal/mol): -1540.869057297
Atomization free energy at 298.15 K (kcal/mol): -1415.021499838