Molecule SMILES: OC1CC1C12CC(C1)C2
Rotational constants A, B, C (GHz): 3.25137, 1.25364, 1.12783
Dipole moment mu (Debye): 1.5408
Isotropic polarizability alpha (Bohr^3): 83.21
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 1174.0082
Zero-point vibrational energy (Hartree): 0.183366
Internal energy at 0 K (Hartree): -387.019782
Internal energy at 298.15 K (Hartree): -387.011605
Enthalpy at 298.15 K (Hartree): -387.01066
Free energy at 298.15 K (Hartree): -387.052933
Heat capacity at 298.15 K (cal/mol K): 32.612
Atomization energy at 0 K (kcal/mol): -1994.0673522591
Atomization energy at 298.15 K (kcal/mol): -2007.6008388621
Atomization enthalpy at 298.15 K (kcal/mol): -2019.455111381
Atomization free energy at 298.15 K (kcal/mol): -1852.244043169