Molecule SMILES: COC1C2CCC(C)C12
Rotational constants A, B, C (GHz): 2.26746, 1.44125, 1.23534
Dipole moment mu (Debye): 1.0834
Isotropic polarizability alpha (Bohr^3): 85.36
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1193.1753
Zero-point vibrational energy (Hartree): 0.206701
Internal energy at 0 K (Hartree): -388.284311
Internal energy at 298.15 K (Hartree): -388.275141
Enthalpy at 298.15 K (Hartree): -388.274197
Free energy at 298.15 K (Hartree): -388.318037
Heat capacity at 298.15 K (cal/mol K): 35.136
Atomization energy at 0 K (kcal/mol): -2159.7190606061
Atomization energy at 298.15 K (kcal/mol): -2174.40653626
Atomization enthalpy at 298.15 K (kcal/mol): -2187.447428298
Atomization free energy at 298.15 K (kcal/mol): -2004.8856074191