Molecule SMILES: O=COC(C=O)C1CC1
Rotational constants A, B, C (GHz): 2.27904, 1.27384, 0.92267
Dipole moment mu (Debye): 5.1452
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1268.0624
Zero-point vibrational energy (Hartree): 0.13318
Internal energy at 0 K (Hartree): -458.971557
Internal energy at 298.15 K (Hartree): -458.962415
Enthalpy at 298.15 K (Hartree): -458.96147
Free energy at 298.15 K (Hartree): -459.006459
Heat capacity at 298.15 K (cal/mol K): 31.909
Atomization energy at 0 K (kcal/mol): -1691.1392650361
Atomization energy at 298.15 K (kcal/mol): -1700.5117394601
Atomization enthalpy at 298.15 K (kcal/mol): -1709.9940279591
Atomization free energy at 298.15 K (kcal/mol): -1576.644600405