Molecule SMILES: C1C=CC(=O)CN1C=O
Rotational constants A, B, C (GHz): 3.19698, 1.22919, 0.962
Dipole moment mu (Debye): 2.5664
Isotropic polarizability alpha (Bohr^3): 74.0
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0672
HOMO-LUMO gap (Hartree): 0.174
Electronic spatial extent r2 (Bohr^2): 1178.512
Zero-point vibrational energy (Hartree): 0.125316
Internal energy at 0 K (Hartree): -437.938746
Internal energy at 298.15 K (Hartree): -437.930914
Enthalpy at 298.15 K (Hartree): -437.92997
Free energy at 298.15 K (Hartree): -437.971775
Heat capacity at 298.15 K (cal/mol K): 28.809
Atomization energy at 0 K (kcal/mol): -1658.621748656
Atomization energy at 298.15 K (kcal/mol): -1667.927707126
Atomization enthalpy at 298.15 K (kcal/mol): -1676.817627129
Atomization free energy at 298.15 K (kcal/mol): -1549.585157307