Molecule SMILES: CC(O)C1=CON=C1
Rotational constants A, B, C (GHz): 4.5928, 1.47302, 1.19997
Dipole moment mu (Debye): 4.1728
Isotropic polarizability alpha (Bohr^3): 62.4
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 974.3369
Zero-point vibrational energy (Hartree): 0.118648
Internal energy at 0 K (Hartree): -399.789263
Internal energy at 298.15 K (Hartree): -399.781681
Enthalpy at 298.15 K (Hartree): -399.780737
Free energy at 298.15 K (Hartree): -399.821783
Heat capacity at 298.15 K (cal/mol K): 27.371
Atomization energy at 0 K (kcal/mol): -1468.6678717571
Atomization energy at 298.15 K (kcal/mol): -1477.241527224
Atomization enthalpy at 298.15 K (kcal/mol): -1485.539078731
Atomization free energy at 298.15 K (kcal/mol): -1368.438996732