Molecule SMILES: OC12C3C1N1C3C21C=O
Rotational constants A, B, C (GHz): 3.2457, 1.56563, 1.23765
Dipole moment mu (Debye): 4.5184
Isotropic polarizability alpha (Bohr^3): 66.55
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.183
Electronic spatial extent r2 (Bohr^2): 968.4461
Zero-point vibrational energy (Hartree): 0.09879
Internal energy at 0 K (Hartree): -436.55356
Internal energy at 298.15 K (Hartree): -436.546213
Enthalpy at 298.15 K (Hartree): -436.545269
Free energy at 298.15 K (Hartree): -436.585563
Heat capacity at 298.15 K (cal/mol K): 27.705
Atomization energy at 0 K (kcal/mol): -1417.256686896
Atomization energy at 298.15 K (kcal/mol): -1425.0898817431
Atomization enthalpy at 298.15 K (kcal/mol): -1432.793809736
Atomization free energy at 298.15 K (kcal/mol): -1320.947233085