Molecule SMILES: CCC1(O)CC2(CO2)C1
Rotational constants A, B, C (GHz): 3.73253, 0.97129, 0.92798
Dipole moment mu (Debye): 2.0097
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 1367.3655
Zero-point vibrational energy (Hartree): 0.180139
Internal energy at 0 K (Hartree): -424.19782
Internal energy at 298.15 K (Hartree): -424.188368
Enthalpy at 298.15 K (Hartree): -424.187424
Free energy at 298.15 K (Hartree): -424.232084
Heat capacity at 298.15 K (cal/mol K): 36.169
Atomization energy at 0 K (kcal/mol): -1969.111946838
Atomization energy at 298.15 K (kcal/mol): -1981.8447319571
Atomization enthalpy at 298.15 K (kcal/mol): -1993.699631985
Atomization free energy at 298.15 K (kcal/mol): -1827.731031593