Molecule SMILES: C1CN1C1CC2(CO2)C1
Rotational constants A, B, C (GHz): 4.78941, 0.9113, 0.90083
Dipole moment mu (Debye): 1.4978
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1363.831
Zero-point vibrational energy (Hartree): 0.170645
Internal energy at 0 K (Hartree): -403.077015
Internal energy at 298.15 K (Hartree): -403.068736
Enthalpy at 298.15 K (Hartree): -403.067792
Free energy at 298.15 K (Hartree): -403.11032
Heat capacity at 298.15 K (cal/mol K): 32.041
Atomization energy at 0 K (kcal/mol): -1881.3774035121
Atomization energy at 298.15 K (kcal/mol): -1893.9577039441
Atomization enthalpy at 298.15 K (kcal/mol): -1905.219607967
Atomization free energy at 298.15 K (kcal/mol): -1746.028104775