Molecule SMILES: CCCC1(C)CCCO1
Rotational constants A, B, C (GHz): 2.65594, 0.99789, 0.92906
Dipole moment mu (Debye): 1.3584
Isotropic polarizability alpha (Bohr^3): 88.92
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1481.6498
Zero-point vibrational energy (Hartree): 0.228591
Internal energy at 0 K (Hartree): -389.515741
Internal energy at 298.15 K (Hartree): -389.505468
Enthalpy at 298.15 K (Hartree): -389.504524
Free energy at 298.15 K (Hartree): -389.551421
Heat capacity at 298.15 K (cal/mol K): 38.505
Atomization energy at 0 K (kcal/mol): -2304.6008485621
Atomization energy at 298.15 K (kcal/mol): -2320.3732872771
Atomization enthalpy at 298.15 K (kcal/mol): -2334.600171325
Atomization free energy at 298.15 K (kcal/mol): -2137.6225861891