Molecule SMILES: CCC(C)C1CC(C)O1
Rotational constants A, B, C (GHz): 3.50581, 0.8427, 0.81668
Dipole moment mu (Debye): 1.4009
Isotropic polarizability alpha (Bohr^3): 89.57
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1607.6761
Zero-point vibrational energy (Hartree): 0.227349
Internal energy at 0 K (Hartree): -389.492136
Internal energy at 298.15 K (Hartree): -389.481403
Enthalpy at 298.15 K (Hartree): -389.480459
Free energy at 298.15 K (Hartree): -389.528507
Heat capacity at 298.15 K (cal/mol K): 39.527
Atomization energy at 0 K (kcal/mol): -2289.7884986171
Atomization energy at 298.15 K (kcal/mol): -2305.2722831921
Atomization enthalpy at 298.15 K (kcal/mol): -2319.49916724
Atomization free energy at 298.15 K (kcal/mol): -2123.2438449631