Molecule SMILES: CCCCC1(CC1)O
Rotational constants A, B, C (GHz): 4.76407, 0.86279, 0.82534
Dipole moment mu (Debye): 1.4079
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3269
Electronic spatial extent r2 (Bohr^2): 1501.6345
Zero-point vibrational energy (Hartree): 0.198569
Internal energy at 0 K (Hartree): -350.198828
Internal energy at 298.15 K (Hartree): -350.18914
Enthalpy at 298.15 K (Hartree): -350.188196
Free energy at 298.15 K (Hartree): -350.233562
Heat capacity at 298.15 K (cal/mol K): 35.78
Atomization energy at 0 K (kcal/mol): -2009.925759707
Atomization energy at 298.15 K (kcal/mol): -2023.3990054461
Atomization enthalpy at 298.15 K (kcal/mol): -2035.847528988
Atomization free energy at 298.15 K (kcal/mol): -1864.8519539971