Molecule SMILES: C1C=CC(=O)N1C(=O)N
Rotational constants A, B, C (GHz): 2.85858, 1.62582, 1.04305
Dipole moment mu (Debye): 2.3786
Isotropic polarizability alpha (Bohr^3): 68.58
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): -0.0499
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1064.7444
Zero-point vibrational energy (Hartree): 0.114167
Internal energy at 0 K (Hartree): -454.043114
Internal energy at 298.15 K (Hartree): -454.035291
Enthalpy at 298.15 K (Hartree): -454.034346
Free energy at 298.15 K (Hartree): -454.075805
Heat capacity at 298.15 K (cal/mol K): 29.092
Atomization energy at 0 K (kcal/mol): -1575.509436624
Atomization energy at 298.15 K (kcal/mol): -1583.931862422
Atomization enthalpy at 298.15 K (kcal/mol): -1592.228158911
Atomization free energy at 298.15 K (kcal/mol): -1472.6381212