Molecule SMILES: CC1(COC1=N)C=O
Rotational constants A, B, C (GHz): 2.7951, 1.80131, 1.71567
Dipole moment mu (Debye): 2.3524
Isotropic polarizability alpha (Bohr^3): 62.86
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 859.5138
Zero-point vibrational energy (Hartree): 0.117382
Internal energy at 0 K (Hartree): -399.806723
Internal energy at 298.15 K (Hartree): -399.798749
Enthalpy at 298.15 K (Hartree): -399.797805
Free energy at 298.15 K (Hartree): -399.839372
Heat capacity at 298.15 K (cal/mol K): 28.151
Atomization energy at 0 K (kcal/mol): -1479.624178897
Atomization energy at 298.15 K (kcal/mol): -1487.951850836
Atomization enthalpy at 298.15 K (kcal/mol): -1496.249402343
Atomization free energy at 298.15 K (kcal/mol): -1379.476252533