Molecule SMILES: CC1(C)CCC11CO1
Rotational constants A, B, C (GHz): 2.72653, 1.95855, 1.71302
Dipole moment mu (Debye): 1.7049
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3356
Electronic spatial extent r2 (Bohr^2): 911.535
Zero-point vibrational energy (Hartree): 0.175478
Internal energy at 0 K (Hartree): -348.982988
Internal energy at 298.15 K (Hartree): -348.974546
Enthalpy at 298.15 K (Hartree): -348.973602
Free energy at 298.15 K (Hartree): -349.015328
Heat capacity at 298.15 K (cal/mol K): 32.46
Atomization energy at 0 K (kcal/mol): -1874.826837061
Atomization energy at 298.15 K (kcal/mol): -1887.304853526
Atomization enthalpy at 298.15 K (kcal/mol): -1898.567385058
Atomization free energy at 298.15 K (kcal/mol): -1741.6217365771