Molecule SMILES: O=CC1=CON=NC1=O
Rotational constants A, B, C (GHz): 2.88085, 0.78158, 0.64494
Dipole moment mu (Debye): 1.0154
Isotropic polarizability alpha (Bohr^3): 60.58
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): -0.0796
HOMO-LUMO gap (Hartree): 0.1899
Electronic spatial extent r2 (Bohr^2): 1578.4362
Zero-point vibrational energy (Hartree): 0.058832
Internal energy at 0 K (Hartree): -488.751552
Internal energy at 298.15 K (Hartree): -488.740619
Enthalpy at 298.15 K (Hartree): -488.739675
Free energy at 298.15 K (Hartree): -488.793928
Heat capacity at 298.15 K (cal/mol K): 31.232
Atomization energy at 0 K (kcal/mol): -1256.5610446311
Atomization energy at 298.15 K (kcal/mol): -1259.477078954
Atomization enthalpy at 298.15 K (kcal/mol): -1265.402018932
Atomization free energy at 298.15 K (kcal/mol): -1186.253053744