Molecule SMILES: OC1(C2CC2)C2CCC12
Rotational constants A, B, C (GHz): 4.02576, 1.09312, 1.08096
Dipole moment mu (Debye): 1.2963
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 1238.1304
Zero-point vibrational energy (Hartree): 0.182699
Internal energy at 0 K (Hartree): -387.042869
Internal energy at 298.15 K (Hartree): -387.034353
Enthalpy at 298.15 K (Hartree): -387.033409
Free energy at 298.15 K (Hartree): -387.07587
Heat capacity at 298.15 K (cal/mol K): 33.777
Atomization energy at 0 K (kcal/mol): -2008.554652542
Atomization energy at 298.15 K (kcal/mol): -2021.875413594
Atomization enthalpy at 298.15 K (kcal/mol): -2033.730313622
Atomization free energy at 298.15 K (kcal/mol): -1866.6372171021