Molecule SMILES: C1CC=CNC(=O)C=C1
Rotational constants A, B, C (GHz): 2.67835, 1.50987, 1.07684
Dipole moment mu (Debye): 3.5419
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 1125.3117
Zero-point vibrational energy (Hartree): 0.150321
Internal energy at 0 K (Hartree): -401.984379
Internal energy at 298.15 K (Hartree): -401.976504
Enthalpy at 298.15 K (Hartree): -401.97556
Free energy at 298.15 K (Hartree): -402.016813
Heat capacity at 298.15 K (cal/mol K): 30.462
Atomization energy at 0 K (kcal/mol): -1823.590099702
Atomization energy at 298.15 K (kcal/mol): -1834.646808282
Atomization enthalpy at 298.15 K (kcal/mol): -1844.722720295
Atomization free energy at 298.15 K (kcal/mol): -1701.065202398