Molecule SMILES: O=C1CC2(CO2)CN1
Rotational constants A, B, C (GHz): 4.95431, 1.54617, 1.31622
Dipole moment mu (Debye): 3.9449
Isotropic polarizability alpha (Bohr^3): 61.48
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 907.4766
Zero-point vibrational energy (Hartree): 0.119742
Internal energy at 0 K (Hartree): -399.822685
Internal energy at 298.15 K (Hartree): -399.815721
Enthalpy at 298.15 K (Hartree): -399.814777
Free energy at 298.15 K (Hartree): -399.854228
Heat capacity at 298.15 K (cal/mol K): 26.097
Atomization energy at 0 K (kcal/mol): -1489.640477555
Atomization energy at 298.15 K (kcal/mol): -1498.6019335841
Atomization enthalpy at 298.15 K (kcal/mol): -1506.899485091
Atomization free energy at 298.15 K (kcal/mol): -1388.798526237