Molecule SMILES: O=C1C2OC3C4C3N1C24
Rotational constants A, B, C (GHz): 3.45752, 1.99159, 1.7678
Dipole moment mu (Debye): 3.93
Isotropic polarizability alpha (Bohr^3): 63.12
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 782.5028
Zero-point vibrational energy (Hartree): 0.103058
Internal energy at 0 K (Hartree): -436.625232
Internal energy at 298.15 K (Hartree): -436.619564
Enthalpy at 298.15 K (Hartree): -436.618619
Free energy at 298.15 K (Hartree): -436.655197
Heat capacity at 298.15 K (cal/mol K): 23.317
Atomization energy at 0 K (kcal/mol): -1462.2315119441
Atomization energy at 298.15 K (kcal/mol): -1471.1182944021
Atomization enthalpy at 298.15 K (kcal/mol): -1478.8215948861
Atomization free energy at 298.15 K (kcal/mol): -1364.643194791