Molecule SMILES: CC1(O)C2COCOC12
Rotational constants A, B, C (GHz): 2.9527, 1.37486, 1.28686
Dipole moment mu (Debye): 0.6548
Isotropic polarizability alpha (Bohr^3): 71.0
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1067.8296
Zero-point vibrational energy (Hartree): 0.159472
Internal energy at 0 K (Hartree): -460.140851
Internal energy at 298.15 K (Hartree): -460.13256
Enthalpy at 298.15 K (Hartree): -460.131616
Free energy at 298.15 K (Hartree): -460.173187
Heat capacity at 298.15 K (cal/mol K): 32.441
Atomization energy at 0 K (kcal/mol): -1797.0301537681
Atomization energy at 298.15 K (kcal/mol): -1808.713743839
Atomization enthalpy at 298.15 K (kcal/mol): -1819.382651857
Atomization free energy at 298.15 K (kcal/mol): -1667.5543392711