Molecule SMILES: CC12CC(COC1=N)N2
Rotational constants A, B, C (GHz): 2.38493, 2.03935, 1.33844
Dipole moment mu (Debye): 2.7275
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 993.6501
Zero-point vibrational energy (Hartree): 0.161656
Internal energy at 0 K (Hartree): -419.20565
Internal energy at 298.15 K (Hartree): -419.197911
Enthalpy at 298.15 K (Hartree): -419.196967
Free energy at 298.15 K (Hartree): -419.23757
Heat capacity at 298.15 K (cal/mol K): 30.792
Atomization energy at 0 K (kcal/mol): -1813.4928523831
Atomization energy at 298.15 K (kcal/mol): -1825.522827422
Atomization enthalpy at 298.15 K (kcal/mol): -1836.19173544
Atomization free energy at 298.15 K (kcal/mol): -1683.6518276481