Molecule SMILES: CC12CC1OC(=N)CN2
Rotational constants A, B, C (GHz): 3.37464, 1.33742, 1.14433
Dipole moment mu (Debye): 3.4117
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1123.651
Zero-point vibrational energy (Hartree): 0.160564
Internal energy at 0 K (Hartree): -419.195214
Internal energy at 298.15 K (Hartree): -419.187077
Enthalpy at 298.15 K (Hartree): -419.186132
Free energy at 298.15 K (Hartree): -419.227663
Heat capacity at 298.15 K (cal/mol K): 32.12
Atomization energy at 0 K (kcal/mol): -1806.9441684591
Atomization energy at 298.15 K (kcal/mol): -1818.724394916
Atomization enthalpy at 298.15 K (kcal/mol): -1829.392675425
Atomization free energy at 298.15 K (kcal/mol): -1677.435095985