Molecule SMILES: CN=C1CNCC(=O)O1
Rotational constants A, B, C (GHz): 2.63415, 1.38689, 0.94876
Dipole moment mu (Debye): 1.9347
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1214.707
Zero-point vibrational energy (Hartree): 0.136559
Internal energy at 0 K (Hartree): -455.176973
Internal energy at 298.15 K (Hartree): -455.168319
Enthalpy at 298.15 K (Hartree): -455.167375
Free energy at 298.15 K (Hartree): -455.211385
Heat capacity at 298.15 K (cal/mol K): 30.858
Atomization energy at 0 K (kcal/mol): -1659.164543941
Atomization energy at 298.15 K (kcal/mol): -1668.842615248
Atomization enthalpy at 298.15 K (kcal/mol): -1678.325531256
Atomization free energy at 298.15 K (kcal/mol): -1544.002209734