Molecule SMILES: OC1CC2CC11CCC21
Rotational constants A, B, C (GHz): 2.49634, 1.80454, 1.47762
Dipole moment mu (Debye): 1.2548
Isotropic polarizability alpha (Bohr^3): 82.98
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 998.9404
Zero-point vibrational energy (Hartree): 0.184834
Internal energy at 0 K (Hartree): -387.002603
Internal energy at 298.15 K (Hartree): -386.995234
Enthalpy at 298.15 K (Hartree): -386.99429
Free energy at 298.15 K (Hartree): -387.033775
Heat capacity at 298.15 K (cal/mol K): 31.433
Atomization energy at 0 K (kcal/mol): -1983.2873751481
Atomization energy at 298.15 K (kcal/mol): -1997.327889023
Atomization enthalpy at 298.15 K (kcal/mol): -2009.182789051
Atomization free energy at 298.15 K (kcal/mol): -1840.2222257471