Molecule SMILES: C1C2OC3CCC1CC23
Rotational constants A, B, C (GHz): 2.28341, 2.22384, 1.77992
Dipole moment mu (Debye): 1.7185
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 911.4011
Zero-point vibrational energy (Hartree): 0.187786
Internal energy at 0 K (Hartree): -387.110648
Internal energy at 298.15 K (Hartree): -387.104165
Enthalpy at 298.15 K (Hartree): -387.10322
Free energy at 298.15 K (Hartree): -387.141061
Heat capacity at 298.15 K (cal/mol K): 28.245
Atomization energy at 0 K (kcal/mol): -2051.0865850531
Atomization energy at 298.15 K (kcal/mol): -2065.6830719021
Atomization enthalpy at 298.15 K (kcal/mol): -2077.537344421
Atomization free energy at 298.15 K (kcal/mol): -1907.545156321