Molecule SMILES: CC12NC1C1C(O)C21
Rotational constants A, B, C (GHz): 3.93149, 1.81087, 1.7241
Dipole moment mu (Debye): 3.7107
Isotropic polarizability alpha (Bohr^3): 67.68
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 839.1147
Zero-point vibrational energy (Hartree): 0.142309
Internal energy at 0 K (Hartree): -363.775064
Internal energy at 298.15 K (Hartree): -363.768117
Enthalpy at 298.15 K (Hartree): -363.767173
Free energy at 298.15 K (Hartree): -363.805695
Heat capacity at 298.15 K (cal/mol K): 28.203
Atomization energy at 0 K (kcal/mol): -1596.091104315
Atomization energy at 298.15 K (kcal/mol): -1606.8409609941
Atomization enthalpy at 298.15 K (kcal/mol): -1616.324504511
Atomization free energy at 298.15 K (kcal/mol): -1481.561926689