Molecule SMILES: CCc1c(oc(=O)o1)C
Rotational constants A, B, C (GHz): 2.31167, 1.4086, 0.92788
Dipole moment mu (Debye): 5.1691
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1261.0823
Zero-point vibrational energy (Hartree): 0.134782
Internal energy at 0 K (Hartree): -459.035113
Internal energy at 298.15 K (Hartree): -459.026244
Enthalpy at 298.15 K (Hartree): -459.025299
Free energy at 298.15 K (Hartree): -459.069139
Heat capacity at 298.15 K (cal/mol K): 31.783
Atomization energy at 0 K (kcal/mol): -1731.0212270401
Atomization energy at 298.15 K (kcal/mol): -1740.5650114211
Atomization enthalpy at 298.15 K (kcal/mol): -1750.0472999201
Atomization free energy at 298.15 K (kcal/mol): -1615.9768645251