Molecule SMILES: CCC(CC)(C(C)C)O
Rotational constants A, B, C (GHz): 1.60462, 1.37926, 1.05568
Dipole moment mu (Debye): 1.3177
Isotropic polarizability alpha (Bohr^3): 91.56
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 1417.3369
Zero-point vibrational energy (Hartree): 0.248975
Internal energy at 0 K (Hartree): -390.705601
Internal energy at 298.15 K (Hartree): -390.693545
Enthalpy at 298.15 K (Hartree): -390.692601
Free energy at 298.15 K (Hartree): -390.742082
Heat capacity at 298.15 K (cal/mol K): 45.273
Atomization energy at 0 K (kcal/mol): -2423.3970873881
Atomization energy at 298.15 K (kcal/mol): -2439.827783044
Atomization enthalpy at 298.15 K (kcal/mol): -2455.240659102
Atomization free energy at 298.15 K (kcal/mol): -2243.550497952