Molecule SMILES: OC1C2CC3CCC2C13
Rotational constants A, B, C (GHz): 3.42834, 1.53054, 1.42877
Dipole moment mu (Debye): 1.2986
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3325
Electronic spatial extent r2 (Bohr^2): 1003.3306
Zero-point vibrational energy (Hartree): 0.186888
Internal energy at 0 K (Hartree): -387.093759
Internal energy at 298.15 K (Hartree): -387.086792
Enthalpy at 298.15 K (Hartree): -387.085848
Free energy at 298.15 K (Hartree): -387.124616
Heat capacity at 298.15 K (cal/mol K): 29.826
Atomization energy at 0 K (kcal/mol): -2040.488585552
Atomization energy at 298.15 K (kcal/mol): -2054.7813580451
Atomization enthalpy at 298.15 K (kcal/mol): -2066.636258073
Atomization free energy at 298.15 K (kcal/mol): -1897.225770816