Molecule SMILES: CCCC(OC)C1CC1
Rotational constants A, B, C (GHz): 2.26429, 0.94331, 0.70872
Dipole moment mu (Debye): 1.0764
Isotropic polarizability alpha (Bohr^3): 90.12
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0919
HOMO-LUMO gap (Hartree): 0.3373
Electronic spatial extent r2 (Bohr^2): 1713.2662
Zero-point vibrational energy (Hartree): 0.226998
Internal energy at 0 K (Hartree): -389.475983
Internal energy at 298.15 K (Hartree): -389.464926
Enthalpy at 298.15 K (Hartree): -389.463982
Free energy at 298.15 K (Hartree): -389.512857
Heat capacity at 298.15 K (cal/mol K): 39.924
Atomization energy at 0 K (kcal/mol): -2279.65234574
Atomization energy at 298.15 K (kcal/mol): -2294.9328173991
Atomization enthalpy at 298.15 K (kcal/mol): -2309.159701447
Atomization free energy at 298.15 K (kcal/mol): -2113.423329113