Molecule SMILES: CCC(C(C)C)C(C)O
Rotational constants A, B, C (GHz): 1.5117, 1.33519, 0.98101
Dipole moment mu (Debye): 1.5313
Isotropic polarizability alpha (Bohr^3): 92.18
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1482.2332
Zero-point vibrational energy (Hartree): 0.249257
Internal energy at 0 K (Hartree): -390.70254
Internal energy at 298.15 K (Hartree): -390.690375
Enthalpy at 298.15 K (Hartree): -390.689431
Free energy at 298.15 K (Hartree): -390.740313
Heat capacity at 298.15 K (cal/mol K): 44.695
Atomization energy at 0 K (kcal/mol): -2421.4762823391
Atomization energy at 298.15 K (kcal/mol): -2437.8385795141
Atomization enthalpy at 298.15 K (kcal/mol): -2453.251455572
Atomization free energy at 298.15 K (kcal/mol): -2242.4404345311