Molecule SMILES: CC(O)C1=CCOC1=N
Rotational constants A, B, C (GHz): 2.79883, 1.32686, 1.07867
Dipole moment mu (Debye): 3.6823
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1165.812
Zero-point vibrational energy (Hartree): 0.148249
Internal energy at 0 K (Hartree): -439.115395
Internal energy at 298.15 K (Hartree): -439.106957
Enthalpy at 298.15 K (Hartree): -439.106013
Free energy at 298.15 K (Hartree): -439.148517
Heat capacity at 298.15 K (cal/mol K): 31.993
Atomization energy at 0 K (kcal/mol): -1769.1279660831
Atomization energy at 298.15 K (kcal/mol): -1779.8307595871
Atomization enthalpy at 298.15 K (kcal/mol): -1789.9066716
Atomization free energy at 298.15 K (kcal/mol): -1646.7787712991