Molecule SMILES: N=COC12CC3C1OC23
Rotational constants A, B, C (GHz): 3.92114, 1.19069, 1.06091
Dipole moment mu (Debye): 3.7613
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1133.5379
Zero-point vibrational energy (Hartree): 0.123376
Internal energy at 0 K (Hartree): -437.777518
Internal energy at 298.15 K (Hartree): -437.770033
Enthalpy at 298.15 K (Hartree): -437.769089
Free energy at 298.15 K (Hartree): -437.810587
Heat capacity at 298.15 K (cal/mol K): 28.078
Atomization energy at 0 K (kcal/mol): -1557.449727604
Atomization energy at 298.15 K (kcal/mol): -1566.9734316971
Atomization enthalpy at 298.15 K (kcal/mol): -1575.8633517
Atomization free energy at 298.15 K (kcal/mol): -1448.438236615