Molecule SMILES: O=C1OC2C3C4C3N1C24
Rotational constants A, B, C (GHz): 3.97005, 1.87969, 1.64666
Dipole moment mu (Debye): 5.0444
Isotropic polarizability alpha (Bohr^3): 62.35
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 799.2469
Zero-point vibrational energy (Hartree): 0.10367
Internal energy at 0 K (Hartree): -436.652039
Internal energy at 298.15 K (Hartree): -436.646551
Enthalpy at 298.15 K (Hartree): -436.645607
Free energy at 298.15 K (Hartree): -436.681847
Heat capacity at 298.15 K (cal/mol K): 22.882
Atomization energy at 0 K (kcal/mol): -1479.0531457071
Atomization energy at 298.15 K (kcal/mol): -1488.052879785
Atomization enthalpy at 298.15 K (kcal/mol): -1495.756807778
Atomization free energy at 298.15 K (kcal/mol): -1381.366309641