Molecule SMILES: CC(C)CC1CCCO1
Rotational constants A, B, C (GHz): 3.66411, 0.85714, 0.73101
Dipole moment mu (Debye): 1.5895
Isotropic polarizability alpha (Bohr^3): 89.84
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 1660.6431
Zero-point vibrational energy (Hartree): 0.228946
Internal energy at 0 K (Hartree): -389.512666
Internal energy at 298.15 K (Hartree): -389.502278
Enthalpy at 298.15 K (Hartree): -389.501333
Free energy at 298.15 K (Hartree): -389.550562
Heat capacity at 298.15 K (cal/mol K): 37.896
Atomization energy at 0 K (kcal/mol): -2302.6712583871
Atomization energy at 298.15 K (kcal/mol): -2318.3715335671
Atomization enthalpy at 298.15 K (kcal/mol): -2332.597790106
Atomization free energy at 298.15 K (kcal/mol): -2137.0835559581