Molecule SMILES: C1C(=CC(=O)N1)NC=O
Rotational constants A, B, C (GHz): 3.69691, 1.06378, 0.83076
Dipole moment mu (Debye): 7.1202
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1285.612
Zero-point vibrational energy (Hartree): 0.113836
Internal energy at 0 K (Hartree): -454.019102
Internal energy at 298.15 K (Hartree): -454.010999
Enthalpy at 298.15 K (Hartree): -454.010055
Free energy at 298.15 K (Hartree): -454.052341
Heat capacity at 298.15 K (cal/mol K): 29.279
Atomization energy at 0 K (kcal/mol): -1560.441690516
Atomization energy at 298.15 K (kcal/mol): -1568.6884137941
Atomization enthalpy at 298.15 K (kcal/mol): -1576.985337792
Atomization free energy at 298.15 K (kcal/mol): -1457.914250024