Molecule SMILES: CC1CCOC(=O)OC1
Rotational constants A, B, C (GHz): 2.80448, 1.33357, 1.06939
Dipole moment mu (Debye): 5.2226
Isotropic polarizability alpha (Bohr^3): 71.55
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 1174.6528
Zero-point vibrational energy (Hartree): 0.160145
Internal energy at 0 K (Hartree): -460.205766
Internal energy at 298.15 K (Hartree): -460.197194
Enthalpy at 298.15 K (Hartree): -460.19625
Free energy at 298.15 K (Hartree): -460.239552
Heat capacity at 298.15 K (cal/mol K): 31.728
Atomization energy at 0 K (kcal/mol): -1837.7649005031
Atomization energy at 298.15 K (kcal/mol): -1849.2721605451
Atomization enthalpy at 298.15 K (kcal/mol): -1859.9410685631
Atomization free energy at 298.15 K (kcal/mol): -1709.198974056