Molecule SMILES: NC1=CC(=O)N2CC12
Rotational constants A, B, C (GHz): 3.91294, 2.0135, 1.44
Dipole moment mu (Debye): 6.7651
Isotropic polarizability alpha (Bohr^3): 66.11
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 827.4754
Zero-point vibrational energy (Hartree): 0.109
Internal energy at 0 K (Hartree): -378.737214
Internal energy at 298.15 K (Hartree): -378.730596
Enthalpy at 298.15 K (Hartree): -378.729652
Free energy at 298.15 K (Hartree): -378.767679
Heat capacity at 298.15 K (cal/mol K): 25.865
Atomization energy at 0 K (kcal/mol): -1424.078337235
Atomization energy at 298.15 K (kcal/mol): -1432.368358634
Atomization enthalpy at 298.15 K (kcal/mol): -1440.072914136
Atomization free energy at 298.15 K (kcal/mol): -1329.193328854