Molecule SMILES: CC12CNC1=CC(=O)N2
Rotational constants A, B, C (GHz): 3.20589, 1.47653, 1.20564
Dipole moment mu (Debye): 4.6134
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1040.7444
Zero-point vibrational energy (Hartree): 0.138036
Internal energy at 0 K (Hartree): -418.017542
Internal energy at 298.15 K (Hartree): -418.010027
Enthalpy at 298.15 K (Hartree): -418.009083
Free energy at 298.15 K (Hartree): -418.04918
Heat capacity at 298.15 K (cal/mol K): 29.916
Atomization energy at 0 K (kcal/mol): -1695.796009325
Atomization energy at 298.15 K (kcal/mol): -1706.1894408921
Atomization enthalpy at 298.15 K (kcal/mol): -1715.6723569
Atomization free energy at 298.15 K (kcal/mol): -1579.148988824