Molecule SMILES: CC1(O)CCC2(CO2)C1
Rotational constants A, B, C (GHz): 3.20234, 1.14902, 1.10525
Dipole moment mu (Debye): 1.9639
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 1219.9975
Zero-point vibrational energy (Hartree): 0.181528
Internal energy at 0 K (Hartree): -424.226707
Internal energy at 298.15 K (Hartree): -424.217766
Enthalpy at 298.15 K (Hartree): -424.216821
Free energy at 298.15 K (Hartree): -424.260432
Heat capacity at 298.15 K (cal/mol K): 35.205
Atomization energy at 0 K (kcal/mol): -1987.238799321
Atomization energy at 298.15 K (kcal/mol): -2000.292241539
Atomization enthalpy at 298.15 K (kcal/mol): -2012.146514058
Atomization free energy at 298.15 K (kcal/mol): -1845.519656725