Molecule SMILES: CC1CN2C=C(C)N=C12
Rotational constants A, B, C (GHz): 4.35872, 1.13014, 0.95157
Dipole moment mu (Debye): 3.2773
Isotropic polarizability alpha (Bohr^3): 84.54
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): 0.0445
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1284.5828
Zero-point vibrational energy (Hartree): 0.160344
Internal energy at 0 K (Hartree): -382.087644
Internal energy at 298.15 K (Hartree): -382.079026
Enthalpy at 298.15 K (Hartree): -382.078082
Free energy at 298.15 K (Hartree): -382.121348
Heat capacity at 298.15 K (cal/mol K): 31.671
Atomization energy at 0 K (kcal/mol): -1876.118878092
Atomization energy at 298.15 K (kcal/mol): -1887.5979002291
Atomization enthalpy at 298.15 K (kcal/mol): -1898.266808247
Atomization free energy at 298.15 K (kcal/mol): -1747.653353085