Molecule SMILES: CN1C2C(O)C2(N)C1=O
Rotational constants A, B, C (GHz): 2.18148, 1.69639, 1.31903
Dipole moment mu (Debye): 5.4507
Isotropic polarizability alpha (Bohr^3): 70.43
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1040.1965
Zero-point vibrational energy (Hartree): 0.134784
Internal energy at 0 K (Hartree): -455.115177
Internal energy at 298.15 K (Hartree): -455.106074
Enthalpy at 298.15 K (Hartree): -455.10513
Free energy at 298.15 K (Hartree): -455.148563
Heat capacity at 298.15 K (cal/mol K): 33.622
Atomization energy at 0 K (kcal/mol): -1620.3869977771
Atomization energy at 298.15 K (kcal/mol): -1629.783317543
Atomization enthalpy at 298.15 K (kcal/mol): -1639.266233551
Atomization free energy at 298.15 K (kcal/mol): -1504.580839336