Molecule SMILES: CN1CC(=O)C1C(N)=O
Rotational constants A, B, C (GHz): 2.05465, 1.70142, 0.98149
Dipole moment mu (Debye): 1.9923
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 1173.5819
Zero-point vibrational energy (Hartree): 0.134331
Internal energy at 0 K (Hartree): -455.166225
Internal energy at 298.15 K (Hartree): -455.157147
Enthalpy at 298.15 K (Hartree): -455.156203
Free energy at 298.15 K (Hartree): -455.200396
Heat capacity at 298.15 K (cal/mol K): 32.966
Atomization energy at 0 K (kcal/mol): -1652.4200772091
Atomization energy at 298.15 K (kcal/mol): -1661.8320847
Atomization enthalpy at 298.15 K (kcal/mol): -1671.315000708
Atomization free energy at 298.15 K (kcal/mol): -1537.106513333