Molecule SMILES: c1cn(cn1)C(=O)C=O
Rotational constants A, B, C (GHz): 3.28994, 1.40706, 0.98555
Dipole moment mu (Debye): 1.5382
Isotropic polarizability alpha (Bohr^3): 66.93
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.1149
HOMO-LUMO gap (Hartree): 0.1391
Electronic spatial extent r2 (Bohr^2): 1088.301
Zero-point vibrational energy (Hartree): 0.089857
Internal energy at 0 K (Hartree): -452.797474
Internal energy at 298.15 K (Hartree): -452.790057
Enthalpy at 298.15 K (Hartree): -452.789113
Free energy at 298.15 K (Hartree): -452.830238
Heat capacity at 298.15 K (cal/mol K): 26.204
Atomization energy at 0 K (kcal/mol): -1421.7107457781
Atomization energy at 298.15 K (kcal/mol): -1428.610834742
Atomization enthalpy at 298.15 K (kcal/mol): -1435.72176673
Atomization free energy at 298.15 K (kcal/mol): -1332.2562002831