Molecule SMILES: CC12CNC1(C)C(=N)O2
Rotational constants A, B, C (GHz): 2.19159, 1.66543, 1.48798
Dipole moment mu (Debye): 2.2147
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1034.9291
Zero-point vibrational energy (Hartree): 0.158727
Internal energy at 0 K (Hartree): -419.19448
Internal energy at 298.15 K (Hartree): -419.185696
Enthalpy at 298.15 K (Hartree): -419.184752
Free energy at 298.15 K (Hartree): -419.227432
Heat capacity at 298.15 K (cal/mol K): 33.498
Atomization energy at 0 K (kcal/mol): -1806.4835768531
Atomization energy at 298.15 K (kcal/mol): -1817.8578049871
Atomization enthalpy at 298.15 K (kcal/mol): -1828.526713005
Atomization free energy at 298.15 K (kcal/mol): -1677.2901414061