Molecule SMILES: CC1OC1C(=N)OC=O
Rotational constants A, B, C (GHz): 3.66351, 0.85349, 0.84268
Dipole moment mu (Debye): 2.2165
Isotropic polarizability alpha (Bohr^3): 68.67
HOMO energy (Hartree): -0.2841
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1406.181
Zero-point vibrational energy (Hartree): 0.121524
Internal energy at 0 K (Hartree): -475.021664
Internal energy at 298.15 K (Hartree): -475.012587
Enthalpy at 298.15 K (Hartree): -475.011642
Free energy at 298.15 K (Hartree): -475.056556
Heat capacity at 298.15 K (cal/mol K): 31.694
Atomization energy at 0 K (kcal/mol): -1573.977687155
Atomization energy at 298.15 K (kcal/mol): -1582.5017694111
Atomization enthalpy at 298.15 K (kcal/mol): -1591.3910619051
Atomization free energy at 298.15 K (kcal/mol): -1465.8541214011