Molecule SMILES: CCC(C)(C)CCOC
Rotational constants A, B, C (GHz): 3.66165, 0.64897, 0.63778
Dipole moment mu (Debye): 0.9487
Isotropic polarizability alpha (Bohr^3): 93.64
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 1969.5511
Zero-point vibrational energy (Hartree): 0.248745
Internal energy at 0 K (Hartree): -390.692018
Internal energy at 298.15 K (Hartree): -390.679764
Enthalpy at 298.15 K (Hartree): -390.678819
Free energy at 298.15 K (Hartree): -390.730231
Heat capacity at 298.15 K (cal/mol K): 43.987
Atomization energy at 0 K (kcal/mol): -2414.8736326411
Atomization energy at 298.15 K (kcal/mol): -2431.1800815151
Atomization enthalpy at 298.15 K (kcal/mol): -2446.592330064
Atomization free energy at 298.15 K (kcal/mol): -2236.1138887931