Molecule SMILES: C1CC(O1)C1CCCO1
Rotational constants A, B, C (GHz): 3.40267, 1.20081, 1.15016
Dipole moment mu (Debye): 0.7251
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 1184.7219
Zero-point vibrational energy (Hartree): 0.184539
Internal energy at 0 K (Hartree): -424.216109
Internal energy at 298.15 K (Hartree): -424.207741
Enthalpy at 298.15 K (Hartree): -424.206797
Free energy at 298.15 K (Hartree): -424.250138
Heat capacity at 298.15 K (cal/mol K): 31.089
Atomization energy at 0 K (kcal/mol): -1980.5884589391
Atomization energy at 298.15 K (kcal/mol): -1994.001463814
Atomization enthalpy at 298.15 K (kcal/mol): -2005.856363842
Atomization free energy at 298.15 K (kcal/mol): -1839.060079079