Molecule SMILES: CC12CCC1(O)CCO2
Rotational constants A, B, C (GHz): 1.97636, 1.86737, 1.59021
Dipole moment mu (Debye): 2.301
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1019.7459
Zero-point vibrational energy (Hartree): 0.182236
Internal energy at 0 K (Hartree): -424.230849
Internal energy at 298.15 K (Hartree): -424.222123
Enthalpy at 298.15 K (Hartree): -424.221178
Free energy at 298.15 K (Hartree): -424.263658
Heat capacity at 298.15 K (cal/mol K): 34.531
Atomization energy at 0 K (kcal/mol): -1989.837941599
Atomization energy at 298.15 K (kcal/mol): -2003.0262982521
Atomization enthalpy at 298.15 K (kcal/mol): -2014.8805707711
Atomization free energy at 298.15 K (kcal/mol): -1847.5440007591