Molecule SMILES: OC1C2CC1(O)C(=N)O2
Rotational constants A, B, C (GHz): 2.66326, 1.74987, 1.3475
Dipole moment mu (Debye): 0.745
Isotropic polarizability alpha (Bohr^3): 65.69
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 954.913
Zero-point vibrational energy (Hartree): 0.124808
Internal energy at 0 K (Hartree): -475.00687
Internal energy at 298.15 K (Hartree): -474.999299
Enthalpy at 298.15 K (Hartree): -474.998355
Free energy at 298.15 K (Hartree): -475.038479
Heat capacity at 298.15 K (cal/mol K): 30.099
Atomization energy at 0 K (kcal/mol): -1564.6943190091
Atomization energy at 298.15 K (kcal/mol): -1574.1634298191
Atomization enthalpy at 298.15 K (kcal/mol): -1583.0533498221
Atomization free energy at 298.15 K (kcal/mol): -1454.510641208