Molecule SMILES: CC1OC(=N)COC1=O
Rotational constants A, B, C (GHz): 2.79236, 1.46227, 1.13937
Dipole moment mu (Debye): 2.7959
Isotropic polarizability alpha (Bohr^3): 66.77
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1073.5506
Zero-point vibrational energy (Hartree): 0.124507
Internal energy at 0 K (Hartree): -475.064731
Internal energy at 298.15 K (Hartree): -475.056543
Enthalpy at 298.15 K (Hartree): -475.055599
Free energy at 298.15 K (Hartree): -475.097877
Heat capacity at 298.15 K (cal/mol K): 29.944
Atomization energy at 0 K (kcal/mol): -1601.002617258
Atomization energy at 298.15 K (kcal/mol): -1610.084555015
Atomization enthalpy at 298.15 K (kcal/mol): -1618.974475018
Atomization free energy at 298.15 K (kcal/mol): -1491.78342079