Molecule SMILES: CCC(C)(CC)C(C)O
Rotational constants A, B, C (GHz): 1.5853, 1.39449, 1.07262
Dipole moment mu (Debye): 1.3529
Isotropic polarizability alpha (Bohr^3): 91.7
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3309
Electronic spatial extent r2 (Bohr^2): 1404.5153
Zero-point vibrational energy (Hartree): 0.249325
Internal energy at 0 K (Hartree): -390.701251
Internal energy at 298.15 K (Hartree): -390.689284
Enthalpy at 298.15 K (Hartree): -390.68834
Free energy at 298.15 K (Hartree): -390.737479
Heat capacity at 298.15 K (cal/mol K): 45.068
Atomization energy at 0 K (kcal/mol): -2420.6674232381
Atomization energy at 298.15 K (kcal/mol): -2437.1539671951
Atomization enthalpy at 298.15 K (kcal/mol): -2452.566843253
Atomization free energy at 298.15 K (kcal/mol): -2240.6620740251