Molecule SMILES: COCC12CC1OCC2
Rotational constants A, B, C (GHz): 4.07389, 0.93946, 0.86211
Dipole moment mu (Debye): 1.4424
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1418.5313
Zero-point vibrational energy (Hartree): 0.18258
Internal energy at 0 K (Hartree): -424.201071
Internal energy at 298.15 K (Hartree): -424.192112
Enthalpy at 298.15 K (Hartree): -424.191168
Free energy at 298.15 K (Hartree): -424.235208
Heat capacity at 298.15 K (cal/mol K): 33.333
Atomization energy at 0 K (kcal/mol): -1971.1519785971
Atomization energy at 298.15 K (kcal/mol): -1984.194125653
Atomization enthalpy at 298.15 K (kcal/mol): -1996.049025681
Atomization free energy at 298.15 K (kcal/mol): -1829.691369709