Molecule SMILES: CCC1CC2CCOC12
Rotational constants A, B, C (GHz): 3.04867, 1.18434, 1.05878
Dipole moment mu (Debye): 1.3513
Isotropic polarizability alpha (Bohr^3): 84.65
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1278.1822
Zero-point vibrational energy (Hartree): 0.207596
Internal energy at 0 K (Hartree): -388.295354
Internal energy at 298.15 K (Hartree): -388.286664
Enthalpy at 298.15 K (Hartree): -388.28572
Free energy at 298.15 K (Hartree): -388.328996
Heat capacity at 298.15 K (cal/mol K): 33.653
Atomization energy at 0 K (kcal/mol): -2166.648642493
Atomization energy at 298.15 K (kcal/mol): -2181.6373224671
Atomization enthalpy at 298.15 K (kcal/mol): -2194.678214505
Atomization free energy at 298.15 K (kcal/mol): -2011.7624785501