Molecule SMILES: CCCc1c(cco1)C
Rotational constants A, B, C (GHz): 2.91974, 1.01012, 0.79514
Dipole moment mu (Debye): 0.6448
Isotropic polarizability alpha (Bohr^3): 86.7
HOMO energy (Hartree): -0.2062
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1509.2532
Zero-point vibrational energy (Hartree): 0.182092
Internal energy at 0 K (Hartree): -387.137841
Internal energy at 298.15 K (Hartree): -387.128191
Enthalpy at 298.15 K (Hartree): -387.127247
Free energy at 298.15 K (Hartree): -387.173214
Heat capacity at 298.15 K (cal/mol K): 35.059
Atomization energy at 0 K (kcal/mol): -2068.15043729
Atomization energy at 298.15 K (kcal/mol): -2080.7596031361
Atomization enthalpy at 298.15 K (kcal/mol): -2092.614503164
Atomization free energy at 298.15 K (kcal/mol): -1927.721453198