Molecule SMILES: CCC1(C)CCC(C)O1
Rotational constants A, B, C (GHz): 2.29296, 1.24512, 1.06919
Dipole moment mu (Debye): 1.2908
Isotropic polarizability alpha (Bohr^3): 88.82
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1341.424
Zero-point vibrational energy (Hartree): 0.228041
Internal energy at 0 K (Hartree): -389.522827
Internal energy at 298.15 K (Hartree): -389.512545
Enthalpy at 298.15 K (Hartree): -389.511601
Free energy at 298.15 K (Hartree): -389.557934
Heat capacity at 298.15 K (cal/mol K): 39.301
Atomization energy at 0 K (kcal/mol): -2309.0473773361
Atomization energy at 298.15 K (kcal/mol): -2324.8141684701
Atomization enthalpy at 298.15 K (kcal/mol): -2339.041052518
Atomization free energy at 298.15 K (kcal/mol): -2141.7095523061