Molecule SMILES: CCC12COC1C(=N)O2
Rotational constants A, B, C (GHz): 2.78191, 1.40979, 1.09232
Dipole moment mu (Debye): 3.6117
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1147.7129
Zero-point vibrational energy (Hartree): 0.147118
Internal energy at 0 K (Hartree): -439.059737
Internal energy at 298.15 K (Hartree): -439.051387
Enthalpy at 298.15 K (Hartree): -439.050443
Free energy at 298.15 K (Hartree): -439.092943
Heat capacity at 298.15 K (cal/mol K): 31.214
Atomization energy at 0 K (kcal/mol): -1734.2020701611
Atomization energy at 298.15 K (kcal/mol): -1744.960084457
Atomization enthalpy at 298.15 K (kcal/mol): -1755.03599647
Atomization free energy at 298.15 K (kcal/mol): -1611.905586133