Molecule SMILES: CC(=O)C1N=CN2CC12
Rotational constants A, B, C (GHz): 3.25736, 1.44674, 1.13046
Dipole moment mu (Debye): 0.7296
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1076.743
Zero-point vibrational energy (Hartree): 0.135883
Internal energy at 0 K (Hartree): -418.004661
Internal energy at 298.15 K (Hartree): -417.996534
Enthalpy at 298.15 K (Hartree): -417.99559
Free energy at 298.15 K (Hartree): -418.038355
Heat capacity at 298.15 K (cal/mol K): 29.792
Atomization energy at 0 K (kcal/mol): -1687.713065896
Atomization energy at 298.15 K (kcal/mol): -1697.722461955
Atomization enthalpy at 298.15 K (kcal/mol): -1707.205377963
Atomization free energy at 298.15 K (kcal/mol): -1572.3562038991