Molecule SMILES: COC12CC1COC2=N
Rotational constants A, B, C (GHz): 2.66709, 1.65277, 1.17835
Dipole moment mu (Debye): 2.4956
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1068.2478
Zero-point vibrational energy (Hartree): 0.148106
Internal energy at 0 K (Hartree): -439.077002
Internal energy at 298.15 K (Hartree): -439.068772
Enthalpy at 298.15 K (Hartree): -439.067828
Free energy at 298.15 K (Hartree): -439.10972
Heat capacity at 298.15 K (cal/mol K): 31.121
Atomization energy at 0 K (kcal/mol): -1745.0360130461
Atomization energy at 298.15 K (kcal/mol): -1755.8693284221
Atomization enthalpy at 298.15 K (kcal/mol): -1765.945240435
Atomization free energy at 298.15 K (kcal/mol): -1622.433304626