Molecule SMILES: CCc1c(cco1)C
Rotational constants A, B, C (GHz): 2.99052, 1.84625, 1.23549
Dipole moment mu (Debye): 0.6747
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1018.8189
Zero-point vibrational energy (Hartree): 0.153665
Internal energy at 0 K (Hartree): -347.849095
Internal energy at 298.15 K (Hartree): -347.840755
Enthalpy at 298.15 K (Hartree): -347.83981
Free energy at 298.15 K (Hartree): -347.882431
Heat capacity at 298.15 K (cal/mol K): 30.197
Atomization energy at 0 K (kcal/mol): -1791.150394438
Atomization energy at 298.15 K (kcal/mol): -1801.9153113331
Atomization enthalpy at 298.15 K (kcal/mol): -1811.991223346
Atomization free energy at 298.15 K (kcal/mol): -1671.9412546901