Molecule SMILES: CC1OC(=N)C11CO1
Rotational constants A, B, C (GHz): 2.60179, 2.38504, 1.44442
Dipole moment mu (Debye): 3.1453
Isotropic polarizability alpha (Bohr^3): 63.23
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 870.8103
Zero-point vibrational energy (Hartree): 0.11794
Internal energy at 0 K (Hartree): -399.77385
Internal energy at 298.15 K (Hartree): -399.766452
Enthalpy at 298.15 K (Hartree): -399.765508
Free energy at 298.15 K (Hartree): -399.805489
Heat capacity at 298.15 K (cal/mol K): 27.314
Atomization energy at 0 K (kcal/mol): -1458.99607554
Atomization energy at 298.15 K (kcal/mol): -1467.685192663
Atomization enthalpy at 298.15 K (kcal/mol): -1475.98274417
Atomization free energy at 298.15 K (kcal/mol): -1358.214365086