Molecule SMILES: CCC1CC(O)C11CO1
Rotational constants A, B, C (GHz): 2.49961, 1.19614, 0.92178
Dipole moment mu (Debye): 2.1591
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1343.4211
Zero-point vibrational energy (Hartree): 0.180823
Internal energy at 0 K (Hartree): -424.195301
Internal energy at 298.15 K (Hartree): -424.185706
Enthalpy at 298.15 K (Hartree): -424.184762
Free energy at 298.15 K (Hartree): -424.229808
Heat capacity at 298.15 K (cal/mol K): 35.76
Atomization energy at 0 K (kcal/mol): -1967.531251667
Atomization energy at 298.15 K (kcal/mol): -1980.174302999
Atomization enthalpy at 298.15 K (kcal/mol): -1992.029203027
Atomization free energy at 298.15 K (kcal/mol): -1826.302821109