Molecule SMILES: CCCCC1(C)OC1C
Rotational constants A, B, C (GHz): 2.8512, 0.7538, 0.67141
Dipole moment mu (Debye): 1.6867
Isotropic polarizability alpha (Bohr^3): 90.32
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0885
HOMO-LUMO gap (Hartree): 0.3423
Electronic spatial extent r2 (Bohr^2): 1847.2764
Zero-point vibrational energy (Hartree): 0.225938
Internal energy at 0 K (Hartree): -389.494383
Internal energy at 298.15 K (Hartree): -389.482983
Enthalpy at 298.15 K (Hartree): -389.482039
Free energy at 298.15 K (Hartree): -389.531719
Heat capacity at 298.15 K (cal/mol K): 41.093
Atomization energy at 0 K (kcal/mol): -2291.1985113401
Atomization energy at 298.15 K (kcal/mol): -2306.2637474121
Atomization enthalpy at 298.15 K (kcal/mol): -2320.49063146
Atomization free energy at 298.15 K (kcal/mol): -2125.2594038711