Molecule SMILES: CC12CC(O1)C1NC21
Rotational constants A, B, C (GHz): 3.52445, 2.42197, 1.95146
Dipole moment mu (Debye): 3.0293
Isotropic polarizability alpha (Bohr^3): 67.11
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 755.7309
Zero-point vibrational energy (Hartree): 0.14345
Internal energy at 0 K (Hartree): -363.797969
Internal energy at 298.15 K (Hartree): -363.791614
Enthalpy at 298.15 K (Hartree): -363.79067
Free energy at 298.15 K (Hartree): -363.827947
Heat capacity at 298.15 K (cal/mol K): 26.342
Atomization energy at 0 K (kcal/mol): -1610.4641979601
Atomization energy at 298.15 K (kcal/mol): -1621.585539967
Atomization enthalpy at 298.15 K (kcal/mol): -1631.069083484
Atomization free energy at 298.15 K (kcal/mol): -1495.525256957