Molecule SMILES: CC1C2OC(=N)C1C2O
Rotational constants A, B, C (GHz): 2.3975, 1.65129, 1.28861
Dipole moment mu (Debye): 3.3285
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1042.5176
Zero-point vibrational energy (Hartree): 0.148432
Internal energy at 0 K (Hartree): -439.073125
Internal energy at 298.15 K (Hartree): -439.065177
Enthalpy at 298.15 K (Hartree): -439.064233
Free energy at 298.15 K (Hartree): -439.105206
Heat capacity at 298.15 K (cal/mol K): 31.243
Atomization energy at 0 K (kcal/mol): -1742.603160653
Atomization energy at 298.15 K (kcal/mol): -1753.613433567
Atomization enthalpy at 298.15 K (kcal/mol): -1763.68934558
Atomization free energy at 298.15 K (kcal/mol): -1619.600729