Molecule SMILES: CC1NC11CC2(CO2)C1
Rotational constants A, B, C (GHz): 4.328, 0.95054, 0.90058
Dipole moment mu (Debye): 1.4407
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1366.2896
Zero-point vibrational energy (Hartree): 0.169714
Internal energy at 0 K (Hartree): -403.091776
Internal energy at 298.15 K (Hartree): -403.083035
Enthalpy at 298.15 K (Hartree): -403.082091
Free energy at 298.15 K (Hartree): -403.125694
Heat capacity at 298.15 K (cal/mol K): 33.487
Atomization energy at 0 K (kcal/mol): -1890.640063861
Atomization energy at 298.15 K (kcal/mol): -1902.9304551351
Atomization enthalpy at 298.15 K (kcal/mol): -1914.192359158
Atomization free energy at 298.15 K (kcal/mol): -1755.675428141