Molecule SMILES: OC12C3C1C1N=C2OC31
Rotational constants A, B, C (GHz): 3.26539, 2.11338, 1.76909
Dipole moment mu (Debye): 3.84
Isotropic polarizability alpha (Bohr^3): 63.57
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.1775
Electronic spatial extent r2 (Bohr^2): 775.9209
Zero-point vibrational energy (Hartree): 0.100823
Internal energy at 0 K (Hartree): -436.548703
Internal energy at 298.15 K (Hartree): -436.542674
Enthalpy at 298.15 K (Hartree): -436.54173
Free energy at 298.15 K (Hartree): -436.578644
Heat capacity at 298.15 K (cal/mol K): 25.397
Atomization energy at 0 K (kcal/mol): -1414.208875683
Atomization energy at 298.15 K (kcal/mol): -1422.869127392
Atomization enthalpy at 298.15 K (kcal/mol): -1430.573055385
Atomization free energy at 298.15 K (kcal/mol): -1316.605498314