Molecule SMILES: COCCC1CC(=N)O1
Rotational constants A, B, C (GHz): 5.16849, 0.64225, 0.60502
Dipole moment mu (Debye): 2.7076
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1857.215
Zero-point vibrational energy (Hartree): 0.169767
Internal energy at 0 K (Hartree): -440.276349
Internal energy at 298.15 K (Hartree): -440.266699
Enthalpy at 298.15 K (Hartree): -440.265755
Free energy at 298.15 K (Hartree): -440.312154
Heat capacity at 298.15 K (cal/mol K): 34.056
Atomization energy at 0 K (kcal/mol): -1869.7854297551
Atomization energy at 298.15 K (kcal/mol): -1881.5047878391
Atomization enthalpy at 298.15 K (kcal/mol): -1892.766691862
Atomization free energy at 298.15 K (kcal/mol): -1735.7488798461