Molecule SMILES: CCOC1=COC(=N)O1
Rotational constants A, B, C (GHz): 4.8047, 0.90392, 0.78312
Dipole moment mu (Debye): 3.4726
Isotropic polarizability alpha (Bohr^3): 69.69
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1433.5737
Zero-point vibrational energy (Hartree): 0.123203
Internal energy at 0 K (Hartree): -475.031006
Internal energy at 298.15 K (Hartree): -475.022477
Enthalpy at 298.15 K (Hartree): -475.021533
Free energy at 298.15 K (Hartree): -475.065254
Heat capacity at 298.15 K (cal/mol K): 30.608
Atomization energy at 0 K (kcal/mol): -1579.8398762331
Atomization energy at 298.15 K (kcal/mol): -1588.707833421
Atomization enthalpy at 298.15 K (kcal/mol): -1597.597753424
Atomization free energy at 298.15 K (kcal/mol): -1471.312194683