Molecule SMILES: CC12OCCC1C2CO
Rotational constants A, B, C (GHz): 2.07923, 1.58823, 1.34183
Dipole moment mu (Debye): 2.9081
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1110.1068
Zero-point vibrational energy (Hartree): 0.183041
Internal energy at 0 K (Hartree): -424.214099
Internal energy at 298.15 K (Hartree): -424.205082
Enthalpy at 298.15 K (Hartree): -424.204138
Free energy at 298.15 K (Hartree): -424.24814
Heat capacity at 298.15 K (cal/mol K): 34.036
Atomization energy at 0 K (kcal/mol): -1979.327165849
Atomization energy at 298.15 K (kcal/mol): -1992.3329173831
Atomization enthalpy at 298.15 K (kcal/mol): -2004.187817411
Atomization free energy at 298.15 K (kcal/mol): -1837.806316097