Molecule SMILES: O=C1CCC2(CO2)CN1
Rotational constants A, B, C (GHz): 4.02116, 1.13826, 0.98403
Dipole moment mu (Debye): 2.9919
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1191.6261
Zero-point vibrational energy (Hartree): 0.149163
Internal energy at 0 K (Hartree): -439.109708
Internal energy at 298.15 K (Hartree): -439.101751
Enthalpy at 298.15 K (Hartree): -439.100807
Free energy at 298.15 K (Hartree): -439.142918
Heat capacity at 298.15 K (cal/mol K): 30.47
Atomization energy at 0 K (kcal/mol): -1765.5593224001
Atomization energy at 298.15 K (kcal/mol): -1776.5639477331
Atomization enthalpy at 298.15 K (kcal/mol): -1786.639859746
Atomization free energy at 298.15 K (kcal/mol): -1643.2653484081