Molecule SMILES: N=C1CN2CC2C(=O)O1
Rotational constants A, B, C (GHz): 2.45733, 1.87461, 1.2385
Dipole moment mu (Debye): 2.1327
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 977.8474
Zero-point vibrational energy (Hartree): 0.11419
Internal energy at 0 K (Hartree): -453.960359
Internal energy at 298.15 K (Hartree): -453.953238
Enthalpy at 298.15 K (Hartree): -453.952294
Free energy at 298.15 K (Hartree): -453.992144
Heat capacity at 298.15 K (cal/mol K): 27.24
Atomization energy at 0 K (kcal/mol): -1523.579929329
Atomization energy at 298.15 K (kcal/mol): -1532.442866445
Atomization enthalpy at 298.15 K (kcal/mol): -1540.739790443
Atomization free energy at 298.15 K (kcal/mol): -1420.140090751