Molecule SMILES: N=CN1CC2(CO2)C1=O
Rotational constants A, B, C (GHz): 3.95518, 1.14425, 0.94968
Dipole moment mu (Debye): 5.2834
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1194.4062
Zero-point vibrational energy (Hartree): 0.11207
Internal energy at 0 K (Hartree): -453.928905
Internal energy at 298.15 K (Hartree): -453.920751
Enthalpy at 298.15 K (Hartree): -453.919807
Free energy at 298.15 K (Hartree): -453.962202
Heat capacity at 298.15 K (cal/mol K): 28.997
Atomization energy at 0 K (kcal/mol): -1503.842261243
Atomization energy at 298.15 K (kcal/mol): -1512.056981562
Atomization enthalpy at 298.15 K (kcal/mol): -1520.35390556
Atomization free energy at 298.15 K (kcal/mol): -1401.351216273