Molecule SMILES: c1coc(nc1=O)O
Rotational constants A, B, C (GHz): 4.0344, 2.03747, 1.35378
Dipole moment mu (Debye): 3.7288
Isotropic polarizability alpha (Bohr^3): 54.34
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 805.0301
Zero-point vibrational energy (Hartree): 0.073874
Internal energy at 0 K (Hartree): -434.59565
Internal energy at 298.15 K (Hartree): -434.589642
Enthalpy at 298.15 K (Hartree): -434.588698
Free energy at 298.15 K (Hartree): -434.625999
Heat capacity at 298.15 K (cal/mol K): 22.335
Atomization energy at 0 K (kcal/mol): -1211.183358805
Atomization energy at 298.15 K (kcal/mol): -1217.189874953
Atomization enthalpy at 298.15 K (kcal/mol): -1223.11544244
Atomization free energy at 298.15 K (kcal/mol): -1136.078061613