Molecule SMILES: OCC12CC1(O)C(=N)O2
Rotational constants A, B, C (GHz): 2.76568, 1.30712, 1.05337
Dipole moment mu (Debye): 1.157
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1143.5281
Zero-point vibrational energy (Hartree): 0.12247
Internal energy at 0 K (Hartree): -474.976757
Internal energy at 298.15 K (Hartree): -474.967993
Enthalpy at 298.15 K (Hartree): -474.967049
Free energy at 298.15 K (Hartree): -475.010448
Heat capacity at 298.15 K (cal/mol K): 32.335
Atomization energy at 0 K (kcal/mol): -1545.7981404921
Atomization energy at 298.15 K (kcal/mol): -1554.518633065
Atomization enthalpy at 298.15 K (kcal/mol): -1563.408553068
Atomization free energy at 298.15 K (kcal/mol): -1436.9209364291