Molecule SMILES: C1COC2(C1=NO)CC2
Rotational constants A, B, C (GHz): 2.41811, 1.55569, 1.04822
Dipole moment mu (Debye): 0.9696
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1146.3795
Zero-point vibrational energy (Hartree): 0.147169
Internal energy at 0 K (Hartree): -439.035517
Internal energy at 298.15 K (Hartree): -439.027199
Enthalpy at 298.15 K (Hartree): -439.026255
Free energy at 298.15 K (Hartree): -439.06851
Heat capacity at 298.15 K (cal/mol K): 31.915
Atomization energy at 0 K (kcal/mol): -1719.0038021811
Atomization energy at 298.15 K (kcal/mol): -1729.781896765
Atomization enthalpy at 298.15 K (kcal/mol): -1739.857808778
Atomization free energy at 298.15 K (kcal/mol): -1596.573658736