Molecule SMILES: CC12N=CN3CC1(N)C23
Rotational constants A, B, C (GHz): 2.56094, 2.12178, 1.42292
Dipole moment mu (Debye): 2.4274
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 940.2322
Zero-point vibrational energy (Hartree): 0.148768
Internal energy at 0 K (Hartree): -398.071695
Internal energy at 298.15 K (Hartree): -398.063981
Enthalpy at 298.15 K (Hartree): -398.063037
Free energy at 298.15 K (Hartree): -398.103236
Heat capacity at 298.15 K (cal/mol K): 30.981
Atomization energy at 0 K (kcal/mol): -1717.506565707
Atomization energy at 298.15 K (kcal/mol): -1728.6636757271
Atomization enthalpy at 298.15 K (kcal/mol): -1738.73958774
Atomization free energy at 298.15 K (kcal/mol): -1594.0611127