Molecule SMILES: OC1C2C3NC3C12
Rotational constants A, B, C (GHz): 4.78673, 3.0539, 2.53804
Dipole moment mu (Debye): 3.5373
Isotropic polarizability alpha (Bohr^3): 55.88
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 575.8008
Zero-point vibrational energy (Hartree): 0.114735
Internal energy at 0 K (Hartree): -324.477059
Internal energy at 298.15 K (Hartree): -324.471696
Enthalpy at 298.15 K (Hartree): -324.470752
Free energy at 298.15 K (Hartree): -324.5058
Heat capacity at 298.15 K (cal/mol K): 22.169
Atomization energy at 0 K (kcal/mol): -1313.280955632
Atomization energy at 298.15 K (kcal/mol): -1322.358500826
Atomization enthalpy at 298.15 K (kcal/mol): -1330.063683837
Atomization free energy at 298.15 K (kcal/mol): -1220.063866173