Molecule SMILES: CN1CC(O)(C=O)C1=N
Rotational constants A, B, C (GHz): 2.26787, 1.40051, 1.20333
Dipole moment mu (Debye): 3.4773
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1125.394
Zero-point vibrational energy (Hartree): 0.133442
Internal energy at 0 K (Hartree): -455.136692
Internal energy at 298.15 K (Hartree): -455.127028
Enthalpy at 298.15 K (Hartree): -455.126084
Free energy at 298.15 K (Hartree): -455.17167
Heat capacity at 298.15 K (cal/mol K): 33.674
Atomization energy at 0 K (kcal/mol): -1633.887853912
Atomization energy at 298.15 K (kcal/mol): -1642.932141129
Atomization enthalpy at 298.15 K (kcal/mol): -1652.415057137
Atomization free energy at 298.15 K (kcal/mol): -1519.080689799