Molecule SMILES: CCNc1noc(=O)o1
Rotational constants A, B, C (GHz): 6.4756, 0.81806, 0.73499
Dipole moment mu (Debye): 5.9083
Isotropic polarizability alpha (Bohr^3): 64.93
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1485.1807
Zero-point vibrational energy (Hartree): 0.11209
Internal energy at 0 K (Hartree): -491.103858
Internal energy at 298.15 K (Hartree): -491.095429
Enthalpy at 298.15 K (Hartree): -491.094484
Free energy at 298.15 K (Hartree): -491.137865
Heat capacity at 298.15 K (cal/mol K): 29.706
Atomization energy at 0 K (kcal/mol): -1476.950990557
Atomization energy at 298.15 K (kcal/mol): -1484.992518392
Atomization enthalpy at 298.15 K (kcal/mol): -1493.2888148811
Atomization free energy at 298.15 K (kcal/mol): -1374.649453305