Molecule SMILES: CC(O)C1=C(N)C=CO1
Rotational constants A, B, C (GHz): 2.49822, 1.52292, 0.98472
Dipole moment mu (Debye): 1.7642
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.1885
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1184.333
Zero-point vibrational energy (Hartree): 0.147962
Internal energy at 0 K (Hartree): -439.108569
Internal energy at 298.15 K (Hartree): -439.099702
Enthalpy at 298.15 K (Hartree): -439.098758
Free energy at 298.15 K (Hartree): -439.142084
Heat capacity at 298.15 K (cal/mol K): 33.81
Atomization energy at 0 K (kcal/mol): -1764.844589649
Atomization energy at 298.15 K (kcal/mol): -1775.278181792
Atomization enthalpy at 298.15 K (kcal/mol): -1785.354093805
Atomization free energy at 298.15 K (kcal/mol): -1642.742005902