Molecule SMILES: CC1OCCC2CC12O
Rotational constants A, B, C (GHz): 2.13719, 1.81376, 1.22258
Dipole moment mu (Debye): 0.5497
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1101.9104
Zero-point vibrational energy (Hartree): 0.182973
Internal energy at 0 K (Hartree): -424.221965
Internal energy at 298.15 K (Hartree): -424.213309
Enthalpy at 298.15 K (Hartree): -424.212365
Free energy at 298.15 K (Hartree): -424.254645
Heat capacity at 298.15 K (cal/mol K): 34.4
Atomization energy at 0 K (kcal/mol): -1984.2631516431
Atomization energy at 298.15 K (kcal/mol): -1997.495433926
Atomization enthalpy at 298.15 K (kcal/mol): -2009.350333954
Atomization free energy at 298.15 K (kcal/mol): -1841.8882621421