Molecule SMILES: O=CC12CC1N=COC2
Rotational constants A, B, C (GHz): 3.15338, 1.43783, 1.16847
Dipole moment mu (Debye): 1.762
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1038.7675
Zero-point vibrational energy (Hartree): 0.125241
Internal energy at 0 K (Hartree): -437.892783
Internal energy at 298.15 K (Hartree): -437.885186
Enthalpy at 298.15 K (Hartree): -437.884241
Free energy at 298.15 K (Hartree): -437.925282
Heat capacity at 298.15 K (cal/mol K): 28.232
Atomization energy at 0 K (kcal/mol): -1629.7795524891
Atomization energy at 298.15 K (kcal/mol): -1639.232975574
Atomization enthalpy at 298.15 K (kcal/mol): -1648.122268068
Atomization free energy at 298.15 K (kcal/mol): -1520.41038137