Molecule SMILES: C1C(=O)C=C(C1=O)N
Rotational constants A, B, C (GHz): 3.98667, 1.77762, 1.23885
Dipole moment mu (Debye): 4.0541
Isotropic polarizability alpha (Bohr^3): 65.61
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0713
HOMO-LUMO gap (Hartree): 0.1644
Electronic spatial extent r2 (Bohr^2): 892.8515
Zero-point vibrational energy (Hartree): 0.095663
Internal energy at 0 K (Hartree): -398.667582
Internal energy at 298.15 K (Hartree): -398.660235
Enthalpy at 298.15 K (Hartree): -398.659291
Free energy at 298.15 K (Hartree): -398.699577
Heat capacity at 298.15 K (cal/mol K): 26.588
Atomization energy at 0 K (kcal/mol): -1392.654569042
Atomization energy at 298.15 K (kcal/mol): -1399.598583636
Atomization enthalpy at 298.15 K (kcal/mol): -1406.710143133
Atomization free energy at 298.15 K (kcal/mol): -1305.467213564