Molecule SMILES: CC(C)(C1CCC1)O
Rotational constants A, B, C (GHz): 3.33587, 1.48052, 1.32958
Dipole moment mu (Debye): 1.346
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1065.4461
Zero-point vibrational energy (Hartree): 0.19901
Internal energy at 0 K (Hartree): -350.204387
Internal energy at 298.15 K (Hartree): -350.195206
Enthalpy at 298.15 K (Hartree): -350.194262
Free energy at 298.15 K (Hartree): -350.237459
Heat capacity at 298.15 K (cal/mol K): 35.406
Atomization energy at 0 K (kcal/mol): -2013.414082238
Atomization energy at 298.15 K (kcal/mol): -2027.20547504
Atomization enthalpy at 298.15 K (kcal/mol): -2039.653998582
Atomization free energy at 298.15 K (kcal/mol): -1867.29735657