Molecule SMILES: CC(O)C1=CON=C1C
Rotational constants A, B, C (GHz): 2.51367, 1.38684, 0.95101
Dipole moment mu (Debye): 2.9159
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1226.3635
Zero-point vibrational energy (Hartree): 0.146574
Internal energy at 0 K (Hartree): -439.085994
Internal energy at 298.15 K (Hartree): -439.076932
Enthalpy at 298.15 K (Hartree): -439.075988
Free energy at 298.15 K (Hartree): -439.120181
Heat capacity at 298.15 K (cal/mol K): 33.275
Atomization energy at 0 K (kcal/mol): -1750.6785739741
Atomization energy at 298.15 K (kcal/mol): -1760.9898018621
Atomization enthalpy at 298.15 K (kcal/mol): -1771.065713875
Atomization free energy at 298.15 K (kcal/mol): -1628.9976762751