Molecule SMILES: CC1CC11OCCC1C
Rotational constants A, B, C (GHz): 2.17562, 1.54067, 1.15624
Dipole moment mu (Debye): 1.5747
Isotropic polarizability alpha (Bohr^3): 85.7
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1209.9863
Zero-point vibrational energy (Hartree): 0.205615
Internal energy at 0 K (Hartree): -388.292823
Internal energy at 298.15 K (Hartree): -388.283355
Enthalpy at 298.15 K (Hartree): -388.282411
Free energy at 298.15 K (Hartree): -388.327092
Heat capacity at 298.15 K (cal/mol K): 36.101
Atomization energy at 0 K (kcal/mol): -2165.060417214
Atomization energy at 298.15 K (kcal/mol): -2179.560895186
Atomization enthalpy at 298.15 K (kcal/mol): -2192.601787224
Atomization free energy at 298.15 K (kcal/mol): -2010.567701414