Molecule SMILES: C1CC1C(=O)OCCO
Rotational constants A, B, C (GHz): 4.21928, 0.75054, 0.69152
Dipole moment mu (Debye): 1.9805
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 1659.546
Zero-point vibrational energy (Hartree): 0.15817
Internal energy at 0 K (Hartree): -460.182356
Internal energy at 298.15 K (Hartree): -460.172736
Enthalpy at 298.15 K (Hartree): -460.171792
Free energy at 298.15 K (Hartree): -460.218638
Heat capacity at 298.15 K (cal/mol K): 33.961
Atomization energy at 0 K (kcal/mol): -1823.0749148131
Atomization energy at 298.15 K (kcal/mol): -1833.924545423
Atomization enthalpy at 298.15 K (kcal/mol): -1844.593453441
Atomization free energy at 298.15 K (kcal/mol): -1696.07525083