Molecule SMILES: CCCCC1(CC1)OC
Rotational constants A, B, C (GHz): 2.7218, 0.79756, 0.69695
Dipole moment mu (Debye): 1.0475
Isotropic polarizability alpha (Bohr^3): 89.8
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3267
Electronic spatial extent r2 (Bohr^2): 1785.1342
Zero-point vibrational energy (Hartree): 0.226654
Internal energy at 0 K (Hartree): -389.476899
Internal energy at 298.15 K (Hartree): -389.465824
Enthalpy at 298.15 K (Hartree): -389.46488
Free energy at 298.15 K (Hartree): -389.513845
Heat capacity at 298.15 K (cal/mol K): 40.267
Atomization energy at 0 K (kcal/mol): -2280.2271439841
Atomization energy at 298.15 K (kcal/mol): -2295.4963204811
Atomization enthalpy at 298.15 K (kcal/mol): -2309.723204529
Atomization free energy at 298.15 K (kcal/mol): -2114.0433080051