Molecule SMILES: CC12CCCC1(CO)O2
Rotational constants A, B, C (GHz): 2.41026, 1.49836, 1.08656
Dipole moment mu (Debye): 2.0741
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3345
Electronic spatial extent r2 (Bohr^2): 1185.4841
Zero-point vibrational energy (Hartree): 0.182285
Internal energy at 0 K (Hartree): -424.233791
Internal energy at 298.15 K (Hartree): -424.224681
Enthalpy at 298.15 K (Hartree): -424.223737
Free energy at 298.15 K (Hartree): -424.267501
Heat capacity at 298.15 K (cal/mol K): 34.94
Atomization energy at 0 K (kcal/mol): -1991.6840730771
Atomization energy at 298.15 K (kcal/mol): -2004.6314662741
Atomization enthalpy at 298.15 K (kcal/mol): -2016.4863663021
Atomization free energy at 298.15 K (kcal/mol): -1849.9555178461