Molecule SMILES: c1c(c(=O)nco1)CO
Rotational constants A, B, C (GHz): 2.70321, 1.514, 0.97632
Dipole moment mu (Debye): 3.7899
Isotropic polarizability alpha (Bohr^3): 65.49
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1111.512
Zero-point vibrational energy (Hartree): 0.101523
Internal energy at 0 K (Hartree): -473.860728
Internal energy at 298.15 K (Hartree): -473.852902
Enthalpy at 298.15 K (Hartree): -473.851958
Free energy at 298.15 K (Hartree): -473.893618
Heat capacity at 298.15 K (cal/mol K): 28.049
Atomization energy at 0 K (kcal/mol): -1473.3315186451
Atomization energy at 298.15 K (kcal/mol): -1480.863509172
Atomization enthalpy at 298.15 K (kcal/mol): -1488.5674371651
Atomization free energy at 298.15 K (kcal/mol): -1377.322641645