Molecule SMILES: COC1CC(O)C1=NO
Rotational constants A, B, C (GHz): 2.01625, 1.41796, 1.06746
Dipole moment mu (Debye): 2.0315
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1202.773
Zero-point vibrational energy (Hartree): 0.145295
Internal energy at 0 K (Hartree): -476.14218
Internal energy at 298.15 K (Hartree): -476.132668
Enthalpy at 298.15 K (Hartree): -476.131724
Free energy at 298.15 K (Hartree): -476.176858
Heat capacity at 298.15 K (cal/mol K): 34.474
Atomization energy at 0 K (kcal/mol): -1649.2599418851
Atomization energy at 298.15 K (kcal/mol): -1659.288163214
Atomization enthalpy at 298.15 K (kcal/mol): -1669.364075227
Atomization free energy at 298.15 K (kcal/mol): -1527.631127433