Molecule SMILES: OC1CC2CCC(C2)C1
Rotational constants A, B, C (GHz): 2.686, 1.44664, 1.28554
Dipole moment mu (Debye): 1.4304
Isotropic polarizability alpha (Bohr^3): 83.52
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 1115.7459
Zero-point vibrational energy (Hartree): 0.210219
Internal energy at 0 K (Hartree): -388.323715
Internal energy at 298.15 K (Hartree): -388.315943
Enthalpy at 298.15 K (Hartree): -388.314999
Free energy at 298.15 K (Hartree): -388.355411
Heat capacity at 298.15 K (cal/mol K): 32.682
Atomization energy at 0 K (kcal/mol): -2184.445425242
Atomization energy at 298.15 K (kcal/mol): -2200.0101584781
Atomization enthalpy at 298.15 K (kcal/mol): -2213.051050516
Atomization free energy at 298.15 K (kcal/mol): -2028.3381287851