Molecule SMILES: OC1CC2OC1C(=N)O2
Rotational constants A, B, C (GHz): 2.31691, 2.07292, 1.49288
Dipole moment mu (Debye): 3.8615
Isotropic polarizability alpha (Bohr^3): 64.38
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 909.674
Zero-point vibrational energy (Hartree): 0.126319
Internal energy at 0 K (Hartree): -475.031926
Internal energy at 298.15 K (Hartree): -475.024869
Enthalpy at 298.15 K (Hartree): -475.023925
Free energy at 298.15 K (Hartree): -475.063368
Heat capacity at 298.15 K (cal/mol K): 27.851
Atomization energy at 0 K (kcal/mol): -1580.4171845131
Atomization energy at 298.15 K (kcal/mol): -1590.2088349491
Atomization enthalpy at 298.15 K (kcal/mol): -1599.0987549521
Atomization free energy at 298.15 K (kcal/mol): -1470.128712709