Molecule SMILES: CC1CC2OCCC12O
Rotational constants A, B, C (GHz): 2.16624, 1.59264, 1.43953
Dipole moment mu (Debye): 1.0422
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1070.8885
Zero-point vibrational energy (Hartree): 0.182979
Internal energy at 0 K (Hartree): -424.224763
Internal energy at 298.15 K (Hartree): -424.216241
Enthalpy at 298.15 K (Hartree): -424.215297
Free energy at 298.15 K (Hartree): -424.257528
Heat capacity at 298.15 K (cal/mol K): 33.832
Atomization energy at 0 K (kcal/mol): -1986.0189218251
Atomization energy at 298.15 K (kcal/mol): -1999.3352903141
Atomization enthalpy at 298.15 K (kcal/mol): -2011.1901903421
Atomization free energy at 298.15 K (kcal/mol): -1843.697370589