Molecule SMILES: CN1CC1C([NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.83342, 1.1168, 0.92844
Dipole moment mu (Debye): 4.484
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1296.7042
Zero-point vibrational energy (Hartree): 0.158962
Internal energy at 0 K (Hartree): -456.337856
Internal energy at 298.15 K (Hartree): -456.32838
Enthalpy at 298.15 K (Hartree): -456.327436
Free energy at 298.15 K (Hartree): -456.372833
Heat capacity at 298.15 K (cal/mol K): 34.481
Atomization energy at 0 K (kcal/mol): -1759.777454474
Atomization energy at 298.15 K (kcal/mol): -1770.7168188711
Atomization enthalpy at 298.15 K (kcal/mol): -1781.385726889
Atomization free energy at 298.15 K (kcal/mol): -1631.59870108