Molecule SMILES: CC(C)CCC(C)(C)O
Rotational constants A, B, C (GHz): 2.89965, 0.72733, 0.68241
Dipole moment mu (Debye): 1.313
Isotropic polarizability alpha (Bohr^3): 92.8
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 1868.9351
Zero-point vibrational energy (Hartree): 0.248393
Internal energy at 0 K (Hartree): -390.713043
Internal energy at 298.15 K (Hartree): -390.700969
Enthalpy at 298.15 K (Hartree): -390.700024
Free energy at 298.15 K (Hartree): -390.750166
Heat capacity at 298.15 K (cal/mol K): 45.132
Atomization energy at 0 K (kcal/mol): -2428.0670093661
Atomization energy at 298.15 K (kcal/mol): -2444.4864098601
Atomization enthalpy at 298.15 K (kcal/mol): -2459.898658409
Atomization free energy at 298.15 K (kcal/mol): -2248.623280708