Molecule SMILES: OC1CC(=O)C2(CO2)C1
Rotational constants A, B, C (GHz): 2.85002, 1.34776, 1.00492
Dipole moment mu (Debye): 3.5312
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1156.2127
Zero-point vibrational energy (Hartree): 0.134981
Internal energy at 0 K (Hartree): -458.964795
Internal energy at 298.15 K (Hartree): -458.956584
Enthalpy at 298.15 K (Hartree): -458.95564
Free energy at 298.15 K (Hartree): -458.997774
Heat capacity at 298.15 K (cal/mol K): 31.106
Atomization energy at 0 K (kcal/mol): -1686.8960491781
Atomization energy at 298.15 K (kcal/mol): -1696.852734481
Atomization enthalpy at 298.15 K (kcal/mol): -1706.335650489
Atomization free energy at 298.15 K (kcal/mol): -1571.19468474