Molecule SMILES: CCC(C)(O)CC1CC1
Rotational constants A, B, C (GHz): 3.49375, 0.83014, 0.82474
Dipole moment mu (Debye): 1.2109
Isotropic polarizability alpha (Bohr^3): 89.08
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 1596.4319
Zero-point vibrational energy (Hartree): 0.226517
Internal energy at 0 K (Hartree): -389.486371
Internal energy at 298.15 K (Hartree): -389.47536
Enthalpy at 298.15 K (Hartree): -389.474415
Free energy at 298.15 K (Hartree): -389.522746
Heat capacity at 298.15 K (cal/mol K): 41.398
Atomization energy at 0 K (kcal/mol): -2286.1709092321
Atomization energy at 298.15 K (kcal/mol): -2301.4802463051
Atomization enthalpy at 298.15 K (kcal/mol): -2315.706502844
Atomization free energy at 298.15 K (kcal/mol): -2119.628765614