Molecule SMILES: CC1OC(=N)C1OC=O
Rotational constants A, B, C (GHz): 2.5195, 1.27146, 0.92452
Dipole moment mu (Debye): 3.9767
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.2807
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1233.0761
Zero-point vibrational energy (Hartree): 0.122557
Internal energy at 0 K (Hartree): -475.039402
Internal energy at 298.15 K (Hartree): -475.030489
Enthalpy at 298.15 K (Hartree): -475.029545
Free energy at 298.15 K (Hartree): -475.074102
Heat capacity at 298.15 K (cal/mol K): 30.949
Atomization energy at 0 K (kcal/mol): -1585.108441797
Atomization energy at 298.15 K (kcal/mol): -1593.735435529
Atomization enthalpy at 298.15 K (kcal/mol): -1602.625355532
Atomization free energy at 298.15 K (kcal/mol): -1476.864394315