Molecule SMILES: CC1CC2(CCC2)C1O
Rotational constants A, B, C (GHz): 2.66565, 1.26547, 1.13968
Dipole moment mu (Debye): 1.3909
Isotropic polarizability alpha (Bohr^3): 85.03
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 1231.5604
Zero-point vibrational energy (Hartree): 0.205771
Internal energy at 0 K (Hartree): -388.272737
Internal energy at 298.15 K (Hartree): -388.263434
Enthalpy at 298.15 K (Hartree): -388.26249
Free energy at 298.15 K (Hartree): -388.306512
Heat capacity at 298.15 K (cal/mol K): 36.208
Atomization energy at 0 K (kcal/mol): -2152.4562714401
Atomization energy at 298.15 K (kcal/mol): -2167.0602883971
Atomization enthalpy at 298.15 K (kcal/mol): -2180.101180435
Atomization free energy at 298.15 K (kcal/mol): -1997.6535661941