Molecule SMILES: CC1C2OC(=N)C1C2=O
Rotational constants A, B, C (GHz): 2.29732, 1.8215, 1.33757
Dipole moment mu (Debye): 3.2824
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 989.3262
Zero-point vibrational energy (Hartree): 0.124698
Internal energy at 0 K (Hartree): -437.886942
Internal energy at 298.15 K (Hartree): -437.879428
Enthalpy at 298.15 K (Hartree): -437.878483
Free energy at 298.15 K (Hartree): -437.918863
Heat capacity at 298.15 K (cal/mol K): 28.963
Atomization energy at 0 K (kcal/mol): -1626.11427242
Atomization energy at 298.15 K (kcal/mol): -1635.619778752
Atomization enthalpy at 298.15 K (kcal/mol): -1644.509071246
Atomization free energy at 298.15 K (kcal/mol): -1516.382401099