Molecule SMILES: CN1C2C3C4C1C2(C)N34
Rotational constants A, B, C (GHz): 3.00144, 1.82582, 1.49011
Dipole moment mu (Debye): 1.4286
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 958.3341
Zero-point vibrational energy (Hartree): 0.159956
Internal energy at 0 K (Hartree): -381.978441
Internal energy at 298.15 K (Hartree): -381.971029
Enthalpy at 298.15 K (Hartree): -381.970085
Free energy at 298.15 K (Hartree): -382.009798
Heat capacity at 298.15 K (cal/mol K): 29.929
Atomization energy at 0 K (kcal/mol): -1807.593012765
Atomization energy at 298.15 K (kcal/mol): -1819.8288107561
Atomization enthalpy at 298.15 K (kcal/mol): -1830.497718774
Atomization free energy at 298.15 K (kcal/mol): -1677.654724135