Molecule SMILES: OC1C2CC(N2)C1=O
Rotational constants A, B, C (GHz): 2.96725, 2.50313, 1.77379
Dipole moment mu (Debye): 4.4278
Isotropic polarizability alpha (Bohr^3): 60.51
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 761.0788
Zero-point vibrational energy (Hartree): 0.120838
Internal energy at 0 K (Hartree): -399.772653
Internal energy at 298.15 K (Hartree): -399.766275
Enthalpy at 298.15 K (Hartree): -399.765331
Free energy at 298.15 K (Hartree): -399.803093
Heat capacity at 298.15 K (cal/mol K): 25.16
Atomization energy at 0 K (kcal/mol): -1458.2449472671
Atomization energy at 298.15 K (kcal/mol): -1467.5741235701
Atomization enthalpy at 298.15 K (kcal/mol): -1475.871675077
Atomization free energy at 298.15 K (kcal/mol): -1356.7108535221