Molecule SMILES: CC1CCOC2CC1C2
Rotational constants A, B, C (GHz): 2.46872, 1.61741, 1.227
Dipole moment mu (Debye): 1.3283
Isotropic polarizability alpha (Bohr^3): 84.51
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1128.5184
Zero-point vibrational energy (Hartree): 0.208426
Internal energy at 0 K (Hartree): -388.286866
Internal energy at 298.15 K (Hartree): -388.278802
Enthalpy at 298.15 K (Hartree): -388.277858
Free energy at 298.15 K (Hartree): -388.318835
Heat capacity at 298.15 K (cal/mol K): 33.352
Atomization energy at 0 K (kcal/mol): -2161.322346101
Atomization energy at 298.15 K (kcal/mol): -2176.703846709
Atomization enthalpy at 298.15 K (kcal/mol): -2189.744738747
Atomization free energy at 298.15 K (kcal/mol): -2005.386359601