Molecule SMILES: CC1(C)COCC1CO
Rotational constants A, B, C (GHz): 2.15028, 1.34731, 1.0474
Dipole moment mu (Debye): 2.4563
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1271.8715
Zero-point vibrational energy (Hartree): 0.205073
Internal energy at 0 K (Hartree): -425.429621
Internal energy at 298.15 K (Hartree): -425.419529
Enthalpy at 298.15 K (Hartree): -425.418585
Free energy at 298.15 K (Hartree): -425.464517
Heat capacity at 298.15 K (cal/mol K): 37.702
Atomization energy at 0 K (kcal/mol): -2114.2265406331
Atomization energy at 298.15 K (kcal/mol): -2128.3348254801
Atomization enthalpy at 298.15 K (kcal/mol): -2141.3757175181
Atomization free energy at 298.15 K (kcal/mol): -1959.871249304