Molecule SMILES: COC=NC1COC1=O
Rotational constants A, B, C (GHz): 3.60094, 0.90118, 0.76704
Dipole moment mu (Debye): 1.928
Isotropic polarizability alpha (Bohr^3): 69.21
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1455.4175
Zero-point vibrational energy (Hartree): 0.12293
Internal energy at 0 K (Hartree): -475.031281
Internal energy at 298.15 K (Hartree): -475.02218
Enthalpy at 298.15 K (Hartree): -475.021235
Free energy at 298.15 K (Hartree): -475.066846
Heat capacity at 298.15 K (cal/mol K): 30.585
Atomization energy at 0 K (kcal/mol): -1580.012441208
Atomization energy at 298.15 K (kcal/mol): -1588.521463248
Atomization enthalpy at 298.15 K (kcal/mol): -1597.410755742
Atomization free energy at 298.15 K (kcal/mol): -1472.311189011