Molecule SMILES: CN1CC2(CO2)C1CO
Rotational constants A, B, C (GHz): 2.33372, 1.40149, 0.98526
Dipole moment mu (Debye): 2.7902
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1239.4155
Zero-point vibrational energy (Hartree): 0.169685
Internal energy at 0 K (Hartree): -440.226331
Internal energy at 298.15 K (Hartree): -440.217084
Enthalpy at 298.15 K (Hartree): -440.216139
Free energy at 298.15 K (Hartree): -440.260655
Heat capacity at 298.15 K (cal/mol K): 34.228
Atomization energy at 0 K (kcal/mol): -1838.3986845931
Atomization energy at 298.15 K (kcal/mol): -1850.370928804
Atomization enthalpy at 298.15 K (kcal/mol): -1861.632205318
Atomization free energy at 298.15 K (kcal/mol): -1703.432793855