Molecule SMILES: OC1C2C3C4N3C1C24O
Rotational constants A, B, C (GHz): 3.05417, 1.80154, 1.4746
Dipole moment mu (Debye): 1.5231
Isotropic polarizability alpha (Bohr^3): 66.01
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 894.6362
Zero-point vibrational energy (Hartree): 0.124475
Internal energy at 0 K (Hartree): -437.784523
Internal energy at 298.15 K (Hartree): -437.777462
Enthalpy at 298.15 K (Hartree): -437.776517
Free energy at 298.15 K (Hartree): -437.815687
Heat capacity at 298.15 K (cal/mol K): 28.447
Atomization energy at 0 K (kcal/mol): -1561.845428149
Atomization energy at 298.15 K (kcal/mol): -1571.635196058
Atomization enthalpy at 298.15 K (kcal/mol): -1580.524488552
Atomization free energy at 298.15 K (kcal/mol): -1451.6385325151