Molecule SMILES: O=C1CC2OC=NC2C1
Rotational constants A, B, C (GHz): 3.20263, 1.48867, 1.27644
Dipole moment mu (Debye): 2.8328
Isotropic polarizability alpha (Bohr^3): 67.53
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 991.3181
Zero-point vibrational energy (Hartree): 0.126305
Internal energy at 0 K (Hartree): -437.933694
Internal energy at 298.15 K (Hartree): -437.926683
Enthalpy at 298.15 K (Hartree): -437.925739
Free energy at 298.15 K (Hartree): -437.966096
Heat capacity at 298.15 K (cal/mol K): 26.69
Atomization energy at 0 K (kcal/mol): -1655.4515731881
Atomization energy at 298.15 K (kcal/mol): -1665.272716547
Atomization enthalpy at 298.15 K (kcal/mol): -1674.16263655
Atomization free energy at 298.15 K (kcal/mol): -1546.021533696