Molecule SMILES: CCCC1CCC(C)O1
Rotational constants A, B, C (GHz): 3.25941, 0.81875, 0.69713
Dipole moment mu (Debye): 1.16
Isotropic polarizability alpha (Bohr^3): 90.06
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3313
Electronic spatial extent r2 (Bohr^2): 1754.2292
Zero-point vibrational energy (Hartree): 0.228882
Internal energy at 0 K (Hartree): -389.519843
Internal energy at 298.15 K (Hartree): -389.509459
Enthalpy at 298.15 K (Hartree): -389.508515
Free energy at 298.15 K (Hartree): -389.556294
Heat capacity at 298.15 K (cal/mol K): 38.096
Atomization energy at 0 K (kcal/mol): -2307.17489048
Atomization energy at 298.15 K (kcal/mol): -2322.8776756961
Atomization enthalpy at 298.15 K (kcal/mol): -2337.104559744
Atomization free energy at 298.15 K (kcal/mol): -2140.6804375461