Molecule SMILES: CCCCC(CC)OC
Rotational constants A, B, C (GHz): 3.02626, 0.6643, 0.57159
Dipole moment mu (Debye): 0.9516
Isotropic polarizability alpha (Bohr^3): 93.76
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3271
Electronic spatial extent r2 (Bohr^2): 2095.144
Zero-point vibrational energy (Hartree): 0.249126
Internal energy at 0 K (Hartree): -390.697874
Internal energy at 298.15 K (Hartree): -390.685487
Enthalpy at 298.15 K (Hartree): -390.684543
Free energy at 298.15 K (Hartree): -390.736994
Heat capacity at 298.15 K (cal/mol K): 43.236
Atomization energy at 0 K (kcal/mol): -2418.5483253451
Atomization energy at 298.15 K (kcal/mol): -2434.7713155221
Atomization enthalpy at 298.15 K (kcal/mol): -2450.18419158
Atomization free energy at 298.15 K (kcal/mol): -2240.3577321601