Molecule SMILES: O=C1C2C3OC4C3N2C14
Rotational constants A, B, C (GHz): 3.35941, 1.94564, 1.83568
Dipole moment mu (Debye): 3.1077
Isotropic polarizability alpha (Bohr^3): 63.23
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 780.6065
Zero-point vibrational energy (Hartree): 0.102584
Internal energy at 0 K (Hartree): -436.594938
Internal energy at 298.15 K (Hartree): -436.589322
Enthalpy at 298.15 K (Hartree): -436.588378
Free energy at 298.15 K (Hartree): -436.624854
Heat capacity at 298.15 K (cal/mol K): 23.223
Atomization energy at 0 K (kcal/mol): -1443.2217542981
Atomization energy at 298.15 K (kcal/mol): -1452.141167224
Atomization enthalpy at 298.15 K (kcal/mol): -1459.845095217
Atomization free energy at 298.15 K (kcal/mol): -1345.6026892041