Molecule SMILES: C1C(=C(NC1=O)C=O)N
Rotational constants A, B, C (GHz): 2.30111, 1.46232, 0.89957
Dipole moment mu (Debye): 6.0342
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2031
LUMO energy (Hartree): -0.0543
HOMO-LUMO gap (Hartree): 0.1488
Electronic spatial extent r2 (Bohr^2): 1202.5679
Zero-point vibrational energy (Hartree): 0.112609
Internal energy at 0 K (Hartree): -454.007803
Internal energy at 298.15 K (Hartree): -453.999406
Enthalpy at 298.15 K (Hartree): -453.998462
Free energy at 298.15 K (Hartree): -454.040831
Heat capacity at 298.15 K (cal/mol K): 31.191
Atomization energy at 0 K (kcal/mol): -1553.351466325
Atomization energy at 298.15 K (kcal/mol): -1561.413701957
Atomization enthalpy at 298.15 K (kcal/mol): -1569.710625955
Atomization free energy at 298.15 K (kcal/mol): -1450.691621434