Molecule SMILES: OC1C(NC1C#N)C=O
Rotational constants A, B, C (GHz): 3.49426, 1.09476, 0.90668
Dipole moment mu (Debye): 2.9158
Isotropic polarizability alpha (Bohr^3): 67.26
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0516
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1218.0278
Zero-point vibrational energy (Hartree): 0.111614
Internal energy at 0 K (Hartree): -453.93062
Internal energy at 298.15 K (Hartree): -453.921924
Enthalpy at 298.15 K (Hartree): -453.92098
Free energy at 298.15 K (Hartree): -453.965116
Heat capacity at 298.15 K (cal/mol K): 30.527
Atomization energy at 0 K (kcal/mol): -1504.918439178
Atomization energy at 298.15 K (kcal/mol): -1512.793049619
Atomization enthalpy at 298.15 K (kcal/mol): -1521.089973617
Atomization free energy at 298.15 K (kcal/mol): -1403.179777499