Molecule SMILES: NC1=C(CN2CC12)C=O
Rotational constants A, B, C (GHz): 2.68841, 1.45407, 1.02288
Dipole moment mu (Debye): 5.5739
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.1781
Electronic spatial extent r2 (Bohr^2): 1139.8914
Zero-point vibrational energy (Hartree): 0.137032
Internal energy at 0 K (Hartree): -418.005754
Internal energy at 298.15 K (Hartree): -417.997731
Enthalpy at 298.15 K (Hartree): -417.996787
Free energy at 298.15 K (Hartree): -418.038187
Heat capacity at 298.15 K (cal/mol K): 30.779
Atomization energy at 0 K (kcal/mol): -1688.398933233
Atomization energy at 298.15 K (kcal/mol): -1698.473590228
Atomization enthalpy at 298.15 K (kcal/mol): -1707.956506236
Atomization free energy at 298.15 K (kcal/mol): -1572.250782387