Molecule SMILES: CC1(C)CC1CCCO
Rotational constants A, B, C (GHz): 4.29489, 0.58337, 0.55979
Dipole moment mu (Debye): 1.3936
Isotropic polarizability alpha (Bohr^3): 90.74
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3373
Electronic spatial extent r2 (Bohr^2): 2088.9896
Zero-point vibrational energy (Hartree): 0.226639
Internal energy at 0 K (Hartree): -389.484279
Internal energy at 298.15 K (Hartree): -389.472943
Enthalpy at 298.15 K (Hartree): -389.471999
Free energy at 298.15 K (Hartree): -389.521306
Heat capacity at 298.15 K (cal/mol K): 41.245
Atomization energy at 0 K (kcal/mol): -2284.8581604041
Atomization energy at 298.15 K (kcal/mol): -2299.9635570521
Atomization enthalpy at 298.15 K (kcal/mol): -2314.1904411
Atomization free energy at 298.15 K (kcal/mol): -2118.7251526541