Molecule SMILES: C1C(=C(C(=O)O1)C=O)N
Rotational constants A, B, C (GHz): 2.21606, 1.74059, 0.98092
Dipole moment mu (Debye): 9.2898
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.054
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 1108.4087
Zero-point vibrational energy (Hartree): 0.100321
Internal energy at 0 K (Hartree): -473.886123
Internal energy at 298.15 K (Hartree): -473.8777
Enthalpy at 298.15 K (Hartree): -473.876756
Free energy at 298.15 K (Hartree): -473.919431
Heat capacity at 298.15 K (cal/mol K): 29.75
Atomization energy at 0 K (kcal/mol): -1489.2671097
Atomization energy at 298.15 K (kcal/mol): -1496.424477354
Atomization enthalpy at 298.15 K (kcal/mol): -1504.128405347
Atomization free energy at 298.15 K (kcal/mol): -1393.520531462