Molecule SMILES: COC1CC(C)C11CC1
Rotational constants A, B, C (GHz): 2.42641, 1.27863, 0.97085
Dipole moment mu (Debye): 1.0571
Isotropic polarizability alpha (Bohr^3): 87.03
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 1338.8126
Zero-point vibrational energy (Hartree): 0.204453
Internal energy at 0 K (Hartree): -388.261356
Internal energy at 298.15 K (Hartree): -388.251555
Enthalpy at 298.15 K (Hartree): -388.25061
Free energy at 298.15 K (Hartree): -388.296074
Heat capacity at 298.15 K (cal/mol K): 36.885
Atomization energy at 0 K (kcal/mol): -2145.314591511
Atomization energy at 298.15 K (kcal/mol): -2159.606108986
Atomization enthalpy at 298.15 K (kcal/mol): -2172.646373515
Atomization free energy at 298.15 K (kcal/mol): -1991.103627252