Molecule SMILES: CCC(CCO)C1CC1
Rotational constants A, B, C (GHz): 2.08836, 0.92599, 0.68159
Dipole moment mu (Debye): 1.2862
Isotropic polarizability alpha (Bohr^3): 89.41
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3415
Electronic spatial extent r2 (Bohr^2): 1729.053
Zero-point vibrational energy (Hartree): 0.227533
Internal energy at 0 K (Hartree): -389.476694
Internal energy at 298.15 K (Hartree): -389.465593
Enthalpy at 298.15 K (Hartree): -389.464649
Free energy at 298.15 K (Hartree): -389.513682
Heat capacity at 298.15 K (cal/mol K): 40.306
Atomization energy at 0 K (kcal/mol): -2280.0985046391
Atomization energy at 298.15 K (kcal/mol): -2295.3513659021
Atomization enthalpy at 298.15 K (kcal/mol): -2309.57824995
Atomization free energy at 298.15 K (kcal/mol): -2113.9410240381