Molecule SMILES: C(C=O)n1nc(nn1)O
Rotational constants A, B, C (GHz): 4.86903, 0.91256, 0.80927
Dipole moment mu (Debye): 1.1827
Isotropic polarizability alpha (Bohr^3): 61.58
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1313.9502
Zero-point vibrational energy (Hartree): 0.088882
Internal energy at 0 K (Hartree): -486.050593
Internal energy at 298.15 K (Hartree): -486.042702
Enthalpy at 298.15 K (Hartree): -486.041758
Free energy at 298.15 K (Hartree): -486.084674
Heat capacity at 298.15 K (cal/mol K): 27.087
Atomization energy at 0 K (kcal/mol): -1282.994233747
Atomization energy at 298.15 K (kcal/mol): -1289.5956284271
Atomization enthalpy at 298.15 K (kcal/mol): -1296.706560415
Atomization free energy at 298.15 K (kcal/mol): -1193.749903767