Molecule SMILES: CCC(CC)C1(C)CO1
Rotational constants A, B, C (GHz): 2.05881, 1.31365, 0.96174
Dipole moment mu (Debye): 1.6565
Isotropic polarizability alpha (Bohr^3): 88.1
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3324
Electronic spatial extent r2 (Bohr^2): 1386.911
Zero-point vibrational energy (Hartree): 0.226986
Internal energy at 0 K (Hartree): -389.481017
Internal energy at 298.15 K (Hartree): -389.470186
Enthalpy at 298.15 K (Hartree): -389.469242
Free energy at 298.15 K (Hartree): -389.516591
Heat capacity at 298.15 K (cal/mol K): 40.621
Atomization energy at 0 K (kcal/mol): -2282.8112260461
Atomization energy at 298.15 K (kcal/mol): -2298.2335147391
Atomization enthalpy at 298.15 K (kcal/mol): -2312.460398787
Atomization free energy at 298.15 K (kcal/mol): -2115.7664477191