Molecule SMILES: C1CC2CCOC(C1)O2
Rotational constants A, B, C (GHz): 2.25497, 1.9339, 1.58174
Dipole moment mu (Debye): 2.0367
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 979.1017
Zero-point vibrational energy (Hartree): 0.187341
Internal energy at 0 K (Hartree): -424.247627
Internal energy at 298.15 K (Hartree): -424.240464
Enthalpy at 298.15 K (Hartree): -424.23952
Free energy at 298.15 K (Hartree): -424.278871
Heat capacity at 298.15 K (cal/mol K): 29.81
Atomization energy at 0 K (kcal/mol): -2000.3662876011
Atomization energy at 298.15 K (kcal/mol): -2014.535440821
Atomization enthalpy at 298.15 K (kcal/mol): -2026.3903408491
Atomization free energy at 298.15 K (kcal/mol): -1857.090295176