Molecule SMILES: Cc1c(c[nH]c1O)C=O
Rotational constants A, B, C (GHz): 3.18843, 1.21652, 0.88539
Dipole moment mu (Debye): 4.5249
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.1999
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.1713
Electronic spatial extent r2 (Bohr^2): 1236.3344
Zero-point vibrational energy (Hartree): 0.123554
Internal energy at 0 K (Hartree): -437.939116
Internal energy at 298.15 K (Hartree): -437.930072
Enthalpy at 298.15 K (Hartree): -437.929128
Free energy at 298.15 K (Hartree): -437.97315
Heat capacity at 298.15 K (cal/mol K): 32.265
Atomization energy at 0 K (kcal/mol): -1658.8539269861
Atomization energy at 298.15 K (kcal/mol): -1667.399344548
Atomization enthalpy at 298.15 K (kcal/mol): -1676.289264551
Atomization free energy at 298.15 K (kcal/mol): -1550.447982182