Molecule SMILES: CN1CC2(CO2)C1C=O
Rotational constants A, B, C (GHz): 1.94984, 1.68807, 1.01324
Dipole moment mu (Debye): 3.6598
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1188.6329
Zero-point vibrational energy (Hartree): 0.144916
Internal energy at 0 K (Hartree): -439.036472
Internal energy at 298.15 K (Hartree): -439.027474
Enthalpy at 298.15 K (Hartree): -439.02653
Free energy at 298.15 K (Hartree): -439.070771
Heat capacity at 298.15 K (cal/mol K): 32.323
Atomization energy at 0 K (kcal/mol): -1719.603073276
Atomization energy at 298.15 K (kcal/mol): -1729.95446174
Atomization enthalpy at 298.15 K (kcal/mol): -1740.030373753
Atomization free energy at 298.15 K (kcal/mol): -1597.992456585