Molecule SMILES: c1c(oc(=O)[nH]1)CO
Rotational constants A, B, C (GHz): 6.51706, 1.27879, 1.0851
Dipole moment mu (Debye): 3.8584
Isotropic polarizability alpha (Bohr^3): 56.24
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1003.9844
Zero-point vibrational energy (Hartree): 0.096017
Internal energy at 0 K (Hartree): -435.782092
Internal energy at 298.15 K (Hartree): -435.774823
Enthalpy at 298.15 K (Hartree): -435.773879
Free energy at 298.15 K (Hartree): -435.813955
Heat capacity at 298.15 K (cal/mol K): 26.099
Atomization energy at 0 K (kcal/mol): -1327.834771869
Atomization energy at 298.15 K (kcal/mol): -1334.8271046561
Atomization enthalpy at 298.15 K (kcal/mol): -1341.9386641531
Atomization free energy at 298.15 K (kcal/mol): -1240.308561531