Molecule SMILES: CC1OC=NCC1CO
Rotational constants A, B, C (GHz): 2.61685, 1.28693, 1.00731
Dipole moment mu (Debye): 3.524
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1223.6404
Zero-point vibrational energy (Hartree): 0.171595
Internal energy at 0 K (Hartree): -440.294846
Internal energy at 298.15 K (Hartree): -440.285762
Enthalpy at 298.15 K (Hartree): -440.284818
Free energy at 298.15 K (Hartree): -440.328687
Heat capacity at 298.15 K (cal/mol K): 33.735
Atomization energy at 0 K (kcal/mol): -1881.3924637281
Atomization energy at 298.15 K (kcal/mol): -1893.466991906
Atomization enthalpy at 298.15 K (kcal/mol): -1904.728895929
Atomization free energy at 298.15 K (kcal/mol): -1746.123486143