Molecule SMILES: CC12CCCC(O)C1O2
Rotational constants A, B, C (GHz): 2.51551, 1.50944, 1.08349
Dipole moment mu (Debye): 2.0962
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.337
Electronic spatial extent r2 (Bohr^2): 1174.5468
Zero-point vibrational energy (Hartree): 0.183142
Internal energy at 0 K (Hartree): -424.23496
Internal energy at 298.15 K (Hartree): -424.226288
Enthalpy at 298.15 K (Hartree): -424.225344
Free energy at 298.15 K (Hartree): -424.267797
Heat capacity at 298.15 K (cal/mol K): 34.242
Atomization energy at 0 K (kcal/mol): -1992.4176310981
Atomization energy at 298.15 K (kcal/mol): -2005.6398732371
Atomization enthalpy at 298.15 K (kcal/mol): -2017.494773265
Atomization free energy at 298.15 K (kcal/mol): -1850.14126051