Molecule SMILES: CC1OC2=NC3CC3C12
Rotational constants A, B, C (GHz): 3.11214, 1.63495, 1.3555
Dipole moment mu (Debye): 3.6417
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 990.1286
Zero-point vibrational energy (Hartree): 0.149209
Internal energy at 0 K (Hartree): -401.910832
Internal energy at 298.15 K (Hartree): -401.903619
Enthalpy at 298.15 K (Hartree): -401.902675
Free energy at 298.15 K (Hartree): -401.942223
Heat capacity at 298.15 K (cal/mol K): 29.084
Atomization energy at 0 K (kcal/mol): -1777.4386952791
Atomization energy at 298.15 K (kcal/mol): -1788.910814817
Atomization enthalpy at 298.15 K (kcal/mol): -1798.98672683
Atomization free energy at 298.15 K (kcal/mol): -1654.259306088