Molecule SMILES: CCCCC(O)C1CC1
Rotational constants A, B, C (GHz): 4.07677, 0.60431, 0.55544
Dipole moment mu (Debye): 1.4804
Isotropic polarizability alpha (Bohr^3): 90.26
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3347
Electronic spatial extent r2 (Bohr^2): 2109.8254
Zero-point vibrational energy (Hartree): 0.227122
Internal energy at 0 K (Hartree): -389.485783
Internal energy at 298.15 K (Hartree): -389.474607
Enthalpy at 298.15 K (Hartree): -389.473663
Free energy at 298.15 K (Hartree): -389.523109
Heat capacity at 298.15 K (cal/mol K): 40.449
Atomization energy at 0 K (kcal/mol): -2285.8019339401
Atomization energy at 298.15 K (kcal/mol): -2301.0077320281
Atomization enthalpy at 298.15 K (kcal/mol): -2315.234616076
Atomization free energy at 298.15 K (kcal/mol): -2119.856551381