Molecule SMILES: CCC1(CC(C1)(C)C)O
Rotational constants A, B, C (GHz): 2.93307, 1.0471, 0.93791
Dipole moment mu (Debye): 1.3382
Isotropic polarizability alpha (Bohr^3): 89.1
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1433.736
Zero-point vibrational energy (Hartree): 0.226212
Internal energy at 0 K (Hartree): -389.498733
Internal energy at 298.15 K (Hartree): -389.488007
Enthalpy at 298.15 K (Hartree): -389.487063
Free energy at 298.15 K (Hartree): -389.533681
Heat capacity at 298.15 K (cal/mol K): 41.508
Atomization energy at 0 K (kcal/mol): -2293.9281754901
Atomization energy at 298.15 K (kcal/mol): -2309.416352628
Atomization enthalpy at 298.15 K (kcal/mol): -2323.643236676
Atomization free energy at 298.15 K (kcal/mol): -2126.490576529