Molecule SMILES: OC1C2CC2C1C1CC1
Rotational constants A, B, C (GHz): 2.81811, 1.28173, 1.03171
Dipole moment mu (Debye): 1.5536
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1231.73
Zero-point vibrational energy (Hartree): 0.183022
Internal energy at 0 K (Hartree): -387.040855
Internal energy at 298.15 K (Hartree): -387.032222
Enthalpy at 298.15 K (Hartree): -387.031278
Free energy at 298.15 K (Hartree): -387.074568
Heat capacity at 298.15 K (cal/mol K): 33.516
Atomization energy at 0 K (kcal/mol): -2007.2908494161
Atomization energy at 298.15 K (kcal/mol): -2020.5381919151
Atomization enthalpy at 298.15 K (kcal/mol): -2032.393091943
Atomization free energy at 298.15 K (kcal/mol): -1865.8202003841