Molecule SMILES: c1coc(nc1=O)C=O
Rotational constants A, B, C (GHz): 3.17563, 1.35968, 0.95205
Dipole moment mu (Debye): 6.0632
Isotropic polarizability alpha (Bohr^3): 64.75
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.1069
HOMO-LUMO gap (Hartree): 0.1567
Electronic spatial extent r2 (Bohr^2): 1109.8567
Zero-point vibrational energy (Hartree): 0.077291
Internal energy at 0 K (Hartree): -472.664154
Internal energy at 298.15 K (Hartree): -472.656911
Enthalpy at 298.15 K (Hartree): -472.655966
Free energy at 298.15 K (Hartree): -472.696633
Heat capacity at 298.15 K (cal/mol K): 25.628
Atomization energy at 0 K (kcal/mol): -1350.322184393
Atomization energy at 298.15 K (kcal/mol): -1356.442907179
Atomization enthalpy at 298.15 K (kcal/mol): -1362.960215653
Atomization free energy at 298.15 K (kcal/mol): -1267.4263629661