Molecule SMILES: CC1=C(O)C(=N)OC=C1
Rotational constants A, B, C (GHz): 2.38075, 1.85064, 1.048
Dipole moment mu (Debye): 2.4322
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.1992
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.1681
Electronic spatial extent r2 (Bohr^2): 1090.6086
Zero-point vibrational energy (Hartree): 0.124918
Internal energy at 0 K (Hartree): -437.934794
Internal energy at 298.15 K (Hartree): -437.926761
Enthalpy at 298.15 K (Hartree): -437.925816
Free energy at 298.15 K (Hartree): -437.967488
Heat capacity at 298.15 K (cal/mol K): 30.468
Atomization energy at 0 K (kcal/mol): -1656.1418330881
Atomization energy at 298.15 K (kcal/mol): -1665.321662249
Atomization enthalpy at 298.15 K (kcal/mol): -1674.210954743
Atomization free energy at 298.15 K (kcal/mol): -1546.895026224