Molecule SMILES: c1c(=O)onc(n1)CO
Rotational constants A, B, C (GHz): 4.86484, 1.07172, 0.88344
Dipole moment mu (Debye): 2.3049
Isotropic polarizability alpha (Bohr^3): 64.3
HOMO energy (Hartree): -0.2783
LUMO energy (Hartree): -0.1175
HOMO-LUMO gap (Hartree): 0.1608
Electronic spatial extent r2 (Bohr^2): 1202.8614
Zero-point vibrational energy (Hartree): 0.088065
Internal energy at 0 K (Hartree): -489.865354
Internal energy at 298.15 K (Hartree): -489.857456
Enthalpy at 298.15 K (Hartree): -489.856512
Free energy at 298.15 K (Hartree): -489.898456
Heat capacity at 298.15 K (cal/mol K): 27.834
Atomization energy at 0 K (kcal/mol): -1327.6302039351
Atomization energy at 298.15 K (kcal/mol): -1334.227833561
Atomization enthalpy at 298.15 K (kcal/mol): -1341.3387655491
Atomization free energy at 298.15 K (kcal/mol): -1238.13173281