Molecule SMILES: CCC1(CC1)CCCO
Rotational constants A, B, C (GHz): 2.47868, 0.79008, 0.67567
Dipole moment mu (Debye): 1.2828
Isotropic polarizability alpha (Bohr^3): 89.35
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3403
Electronic spatial extent r2 (Bohr^2): 1789.4844
Zero-point vibrational energy (Hartree): 0.227429
Internal energy at 0 K (Hartree): -389.480872
Internal energy at 298.15 K (Hartree): -389.469817
Enthalpy at 298.15 K (Hartree): -389.468872
Free energy at 298.15 K (Hartree): -389.517879
Heat capacity at 298.15 K (cal/mol K): 40.455
Atomization energy at 0 K (kcal/mol): -2282.720237241
Atomization energy at 298.15 K (kcal/mol): -2298.0019639181
Atomization enthalpy at 298.15 K (kcal/mol): -2312.228220457
Atomization free energy at 298.15 K (kcal/mol): -2116.5746793111