Molecule SMILES: CC1(C)CCC(C)(O)C1
Rotational constants A, B, C (GHz): 2.59723, 1.20182, 1.14701
Dipole moment mu (Debye): 1.3702
Isotropic polarizability alpha (Bohr^3): 88.06
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3268
Electronic spatial extent r2 (Bohr^2): 1284.8631
Zero-point vibrational energy (Hartree): 0.22769
Internal energy at 0 K (Hartree): -389.521531
Internal energy at 298.15 K (Hartree): -389.511335
Enthalpy at 298.15 K (Hartree): -389.510391
Free energy at 298.15 K (Hartree): -389.555643
Heat capacity at 298.15 K (cal/mol K): 40.547
Atomization energy at 0 K (kcal/mol): -2308.234125672
Atomization energy at 298.15 K (kcal/mol): -2324.0548825801
Atomization enthalpy at 298.15 K (kcal/mol): -2338.281766628
Atomization free energy at 298.15 K (kcal/mol): -2140.271929187