Molecule SMILES: CC(O)C1=CN=C(C)O1
Rotational constants A, B, C (GHz): 3.35719, 1.05136, 0.96012
Dipole moment mu (Debye): 1.9671
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1306.5458
Zero-point vibrational energy (Hartree): 0.146693
Internal energy at 0 K (Hartree): -439.129422
Internal energy at 298.15 K (Hartree): -439.120135
Enthalpy at 298.15 K (Hartree): -439.11919
Free energy at 298.15 K (Hartree): -439.164083
Heat capacity at 298.15 K (cal/mol K): 33.259
Atomization energy at 0 K (kcal/mol): -1777.930034826
Atomization energy at 298.15 K (kcal/mol): -1788.100073189
Atomization enthalpy at 298.15 K (kcal/mol): -1798.175357693
Atomization free energy at 298.15 K (kcal/mol): -1656.5465763931