Molecule SMILES: CC1(O)CC2(CO2)C1
Rotational constants A, B, C (GHz): 4.36362, 1.43541, 1.33393
Dipole moment mu (Debye): 1.3194
Isotropic polarizability alpha (Bohr^3): 68.2
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 980.9146
Zero-point vibrational energy (Hartree): 0.151568
Internal energy at 0 K (Hartree): -384.909549
Internal energy at 298.15 K (Hartree): -384.901437
Enthalpy at 298.15 K (Hartree): -384.900493
Free energy at 298.15 K (Hartree): -384.941854
Heat capacity at 298.15 K (cal/mol K): 31.335
Atomization energy at 0 K (kcal/mol): -1692.4099707611
Atomization energy at 298.15 K (kcal/mol): -1703.317332199
Atomization enthalpy at 298.15 K (kcal/mol): -1713.393871721
Atomization free energy at 298.15 K (kcal/mol): -1572.297845562