Molecule SMILES: ON=C1CC2(O)CNC12
Rotational constants A, B, C (GHz): 3.21986, 1.18608, 1.00324
Dipole moment mu (Debye): 1.175
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1187.2066
Zero-point vibrational energy (Hartree): 0.13484
Internal energy at 0 K (Hartree): -455.049733
Internal energy at 298.15 K (Hartree): -455.041276
Enthalpy at 298.15 K (Hartree): -455.040332
Free energy at 298.15 K (Hartree): -455.082845
Heat capacity at 298.15 K (cal/mol K): 32.398
Atomization energy at 0 K (kcal/mol): -1579.3202987811
Atomization energy at 298.15 K (kcal/mol): -1589.121989361
Atomization enthalpy at 298.15 K (kcal/mol): -1598.604905369
Atomization free energy at 298.15 K (kcal/mol): -1463.3422028741