Molecule SMILES: CC12OCC1CCC2O
Rotational constants A, B, C (GHz): 2.0237, 1.90716, 1.42804
Dipole moment mu (Debye): 2.5727
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 1041.3838
Zero-point vibrational energy (Hartree): 0.183745
Internal energy at 0 K (Hartree): -424.233016
Internal energy at 298.15 K (Hartree): -424.224718
Enthalpy at 298.15 K (Hartree): -424.223773
Free energy at 298.15 K (Hartree): -424.265384
Heat capacity at 298.15 K (cal/mol K): 33.218
Atomization energy at 0 K (kcal/mol): -1991.1977536021
Atomization energy at 298.15 K (kcal/mol): -2004.6546841071
Atomization enthalpy at 298.15 K (kcal/mol): -2016.508956626
Atomization free energy at 298.15 K (kcal/mol): -1848.627081293