Molecule SMILES: COC=NC1(C)CC1C
Rotational constants A, B, C (GHz): 2.674, 0.96369, 0.81018
Dipole moment mu (Debye): 2.9902
Isotropic polarizability alpha (Bohr^3): 87.06
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1535.0247
Zero-point vibrational energy (Hartree): 0.190883
Internal energy at 0 K (Hartree): -404.331864
Internal energy at 298.15 K (Hartree): -404.321002
Enthalpy at 298.15 K (Hartree): -404.320058
Free energy at 298.15 K (Hartree): -404.368472
Heat capacity at 298.15 K (cal/mol K): 38.572
Atomization energy at 0 K (kcal/mol): -2040.954824739
Atomization energy at 298.15 K (kcal/mol): -2053.6913749121
Atomization enthalpy at 298.15 K (kcal/mol): -2066.139270945
Atomization free energy at 298.15 K (kcal/mol): -1894.307226457