Molecule SMILES: O=CC1CC(=O)OCO1
Rotational constants A, B, C (GHz): 3.03755, 1.23408, 0.9055
Dipole moment mu (Debye): 3.6747
Isotropic polarizability alpha (Bohr^3): 62.03
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1192.8917
Zero-point vibrational energy (Hartree): 0.111653
Internal energy at 0 K (Hartree): -494.936392
Internal energy at 298.15 K (Hartree): -494.9283
Enthalpy at 298.15 K (Hartree): -494.927356
Free energy at 298.15 K (Hartree): -494.970179
Heat capacity at 298.15 K (cal/mol K): 28.466
Atomization energy at 0 K (kcal/mol): -1532.7396782021
Atomization energy at 298.15 K (kcal/mol): -1540.993304079
Atomization enthalpy at 298.15 K (kcal/mol): -1549.2902280771
Atomization free energy at 298.15 K (kcal/mol): -1430.660279136