Molecule SMILES: OC1C2CCOC12C=O
Rotational constants A, B, C (GHz): 2.51533, 1.52693, 1.25401
Dipole moment mu (Debye): 3.1909
Isotropic polarizability alpha (Bohr^3): 69.66
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1045.2371
Zero-point vibrational energy (Hartree): 0.135708
Internal energy at 0 K (Hartree): -458.952053
Internal energy at 298.15 K (Hartree): -458.94408
Enthalpy at 298.15 K (Hartree): -458.943136
Free energy at 298.15 K (Hartree): -458.984683
Heat capacity at 298.15 K (cal/mol K): 30.159
Atomization energy at 0 K (kcal/mol): -1678.9003295001
Atomization energy at 298.15 K (kcal/mol): -1689.006361945
Atomization enthalpy at 298.15 K (kcal/mol): -1698.489277953
Atomization free energy at 298.15 K (kcal/mol): -1562.9799644211