Molecule SMILES: OC1CCC2CC2CC1
Rotational constants A, B, C (GHz): 2.57087, 1.41411, 1.12867
Dipole moment mu (Debye): 1.3658
Isotropic polarizability alpha (Bohr^3): 84.79
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 1188.0969
Zero-point vibrational energy (Hartree): 0.208668
Internal energy at 0 K (Hartree): -388.295404
Internal energy at 298.15 K (Hartree): -388.287014
Enthalpy at 298.15 K (Hartree): -388.286069
Free energy at 298.15 K (Hartree): -388.327786
Heat capacity at 298.15 K (cal/mol K): 34.399
Atomization energy at 0 K (kcal/mol): -2166.6800179431
Atomization energy at 298.15 K (kcal/mol): -2181.856950617
Atomization enthalpy at 298.15 K (kcal/mol): -2194.897215146
Atomization free energy at 298.15 K (kcal/mol): -2011.00319266