Molecule SMILES: CCC1C(C)C2COC12
Rotational constants A, B, C (GHz): 2.24319, 1.48944, 1.1229
Dipole moment mu (Debye): 1.7037
Isotropic polarizability alpha (Bohr^3): 84.66
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1224.0594
Zero-point vibrational energy (Hartree): 0.205914
Internal energy at 0 K (Hartree): -388.262316
Internal energy at 298.15 K (Hartree): -388.253012
Enthalpy at 298.15 K (Hartree): -388.252068
Free energy at 298.15 K (Hartree): -388.296826
Heat capacity at 298.15 K (cal/mol K): 35.17
Atomization energy at 0 K (kcal/mol): -2145.9170001511
Atomization energy at 298.15 K (kcal/mol): -2160.5203895991
Atomization enthalpy at 298.15 K (kcal/mol): -2173.561281637
Atomization free energy at 298.15 K (kcal/mol): -1991.5755140201