Molecule SMILES: OC12CCOC1CC2=O
Rotational constants A, B, C (GHz): 2.67241, 1.59067, 1.31976
Dipole moment mu (Debye): 1.2231
Isotropic polarizability alpha (Bohr^3): 67.7
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1001.0885
Zero-point vibrational energy (Hartree): 0.135463
Internal energy at 0 K (Hartree): -458.968555
Internal energy at 298.15 K (Hartree): -458.960538
Enthalpy at 298.15 K (Hartree): -458.959594
Free energy at 298.15 K (Hartree): -459.001227
Heat capacity at 298.15 K (cal/mol K): 30.474
Atomization energy at 0 K (kcal/mol): -1689.2554830181
Atomization energy at 298.15 K (kcal/mol): -1699.333905067
Atomization enthalpy at 298.15 K (kcal/mol): -1708.816821075
Atomization free energy at 298.15 K (kcal/mol): -1573.361473317