Molecule SMILES: NC1=CC(=O)C(C1)C=O
Rotational constants A, B, C (GHz): 2.29833, 1.46496, 0.98997
Dipole moment mu (Debye): 5.4375
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 1165.5071
Zero-point vibrational energy (Hartree): 0.124232
Internal energy at 0 K (Hartree): -437.945927
Internal energy at 298.15 K (Hartree): -437.937481
Enthalpy at 298.15 K (Hartree): -437.936537
Free energy at 298.15 K (Hartree): -437.979448
Heat capacity at 298.15 K (cal/mol K): 31.121
Atomization energy at 0 K (kcal/mol): -1663.127890785
Atomization energy at 298.15 K (kcal/mol): -1672.048558729
Atomization enthalpy at 298.15 K (kcal/mol): -1680.938478732
Atomization free energy at 298.15 K (kcal/mol): -1554.400033864