Molecule SMILES: c1c(c(no1)O)CC=O
Rotational constants A, B, C (GHz): 3.13795, 1.10094, 0.88319
Dipole moment mu (Debye): 1.6241
Isotropic polarizability alpha (Bohr^3): 64.27
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1237.9509
Zero-point vibrational energy (Hartree): 0.099918
Internal energy at 0 K (Hartree): -473.82399
Internal energy at 298.15 K (Hartree): -473.81589
Enthalpy at 298.15 K (Hartree): -473.814945
Free energy at 298.15 K (Hartree): -473.8583
Heat capacity at 298.15 K (cal/mol K): 28.522
Atomization energy at 0 K (kcal/mol): -1450.278093003
Atomization energy at 298.15 K (kcal/mol): -1457.638146064
Atomization enthalpy at 298.15 K (kcal/mol): -1465.341446548
Atomization free energy at 298.15 K (kcal/mol): -1355.160278783