Molecule SMILES: CCC1CC11COC1C
Rotational constants A, B, C (GHz): 3.00384, 0.96735, 0.90239
Dipole moment mu (Debye): 1.8109
Isotropic polarizability alpha (Bohr^3): 86.37
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 1459.7085
Zero-point vibrational energy (Hartree): 0.204383
Internal energy at 0 K (Hartree): -388.266946
Internal energy at 298.15 K (Hartree): -388.257047
Enthalpy at 298.15 K (Hartree): -388.256103
Free energy at 298.15 K (Hartree): -388.302011
Heat capacity at 298.15 K (cal/mol K): 36.799
Atomization energy at 0 K (kcal/mol): -2148.8223668211
Atomization energy at 298.15 K (kcal/mol): -2163.0523884141
Atomization enthalpy at 298.15 K (kcal/mol): -2176.093280452
Atomization free energy at 298.15 K (kcal/mol): -1994.8291481851