Molecule SMILES: CCCCC1OC1(C)C
Rotational constants A, B, C (GHz): 4.50278, 0.60076, 0.57536
Dipole moment mu (Debye): 1.6959
Isotropic polarizability alpha (Bohr^3): 91.05
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0909
HOMO-LUMO gap (Hartree): 0.3445
Electronic spatial extent r2 (Bohr^2): 2094.3525
Zero-point vibrational energy (Hartree): 0.225813
Internal energy at 0 K (Hartree): -389.495957
Internal energy at 298.15 K (Hartree): -389.484567
Enthalpy at 298.15 K (Hartree): -389.483623
Free energy at 298.15 K (Hartree): -389.533267
Heat capacity at 298.15 K (cal/mol K): 41.086
Atomization energy at 0 K (kcal/mol): -2292.186210506
Atomization energy at 298.15 K (kcal/mol): -2307.2577216681
Atomization enthalpy at 298.15 K (kcal/mol): -2321.484605716
Atomization free energy at 298.15 K (kcal/mol): -2126.2307878031