Molecule SMILES: CCC12CCC(O)C1O2
Rotational constants A, B, C (GHz): 3.79403, 1.07617, 0.95742
Dipole moment mu (Debye): 2.038
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1306.4923
Zero-point vibrational energy (Hartree): 0.182491
Internal energy at 0 K (Hartree): -424.230585
Internal energy at 298.15 K (Hartree): -424.221553
Enthalpy at 298.15 K (Hartree): -424.220609
Free energy at 298.15 K (Hartree): -424.264395
Heat capacity at 298.15 K (cal/mol K): 34.559
Atomization energy at 0 K (kcal/mol): -1989.6722792231
Atomization energy at 298.15 K (kcal/mol): -2002.6686181221
Atomization enthalpy at 298.15 K (kcal/mol): -2014.5235181501
Atomization free energy at 298.15 K (kcal/mol): -1848.0064748921