Molecule SMILES: CC1CCC11COC1C
Rotational constants A, B, C (GHz): 2.28173, 1.34666, 1.23969
Dipole moment mu (Debye): 1.8235
Isotropic polarizability alpha (Bohr^3): 85.07
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1206.4783
Zero-point vibrational energy (Hartree): 0.204982
Internal energy at 0 K (Hartree): -388.27056
Internal energy at 298.15 K (Hartree): -388.261068
Enthalpy at 298.15 K (Hartree): -388.260124
Free energy at 298.15 K (Hartree): -388.305006
Heat capacity at 298.15 K (cal/mol K): 35.946
Atomization energy at 0 K (kcal/mol): -2151.0901843471
Atomization energy at 298.15 K (kcal/mol): -2165.5756021031
Atomization enthalpy at 298.15 K (kcal/mol): -2178.616494141
Atomization free energy at 298.15 K (kcal/mol): -1996.7085376401