Molecule SMILES: O=CC12CN3CC3C1N2
Rotational constants A, B, C (GHz): 3.69523, 1.35296, 1.15973
Dipole moment mu (Debye): 3.16
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 1056.3436
Zero-point vibrational energy (Hartree): 0.137327
Internal energy at 0 K (Hartree): -417.96237
Internal energy at 298.15 K (Hartree): -417.955113
Enthalpy at 298.15 K (Hartree): -417.954169
Free energy at 298.15 K (Hartree): -417.994081
Heat capacity at 298.15 K (cal/mol K): 28.467
Atomization energy at 0 K (kcal/mol): -1661.1750827771
Atomization energy at 298.15 K (kcal/mol): -1671.730411666
Atomization enthalpy at 298.15 K (kcal/mol): -1681.213327674
Atomization free energy at 298.15 K (kcal/mol): -1544.573870433