Molecule SMILES: CC1CC2(CCC2)CO1
Rotational constants A, B, C (GHz): 3.55724, 1.08617, 1.00264
Dipole moment mu (Debye): 1.5448
Isotropic polarizability alpha (Bohr^3): 85.55
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1318.4845
Zero-point vibrational energy (Hartree): 0.206627
Internal energy at 0 K (Hartree): -388.294704
Internal energy at 298.15 K (Hartree): -388.285775
Enthalpy at 298.15 K (Hartree): -388.284831
Free energy at 298.15 K (Hartree): -388.328636
Heat capacity at 298.15 K (cal/mol K): 34.41
Atomization energy at 0 K (kcal/mol): -2166.2407616431
Atomization energy at 298.15 K (kcal/mol): -2181.0794669661
Atomization enthalpy at 298.15 K (kcal/mol): -2194.120359004
Atomization free energy at 298.15 K (kcal/mol): -2011.5365753101