Molecule SMILES: CC1C(OC1=N)C(C)=O
Rotational constants A, B, C (GHz): 2.64636, 1.25638, 0.94868
Dipole moment mu (Debye): 0.5868
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1255.3602
Zero-point vibrational energy (Hartree): 0.145162
Internal energy at 0 K (Hartree): -439.109324
Internal energy at 298.15 K (Hartree): -439.099821
Enthalpy at 298.15 K (Hartree): -439.098877
Free energy at 298.15 K (Hartree): -439.144667
Heat capacity at 298.15 K (cal/mol K): 33.676
Atomization energy at 0 K (kcal/mol): -1765.3183589441
Atomization energy at 298.15 K (kcal/mol): -1775.352855363
Atomization enthalpy at 298.15 K (kcal/mol): -1785.428767376
Atomization free energy at 298.15 K (kcal/mol): -1644.362861649