Molecule SMILES: C1C2CC3=C(N=CN3)C12
Rotational constants A, B, C (GHz): 3.87109, 1.5848, 1.23353
Dipole moment mu (Debye): 3.5224
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.1999
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 993.6515
Zero-point vibrational energy (Hartree): 0.14064
Internal energy at 0 K (Hartree): -380.898206
Internal energy at 298.15 K (Hartree): -380.891739
Enthalpy at 298.15 K (Hartree): -380.890795
Free energy at 298.15 K (Hartree): -380.928823
Heat capacity at 298.15 K (cal/mol K): 26.732
Atomization energy at 0 K (kcal/mol): -1757.5874480641
Atomization energy at 298.15 K (kcal/mol): -1768.639136572
Atomization enthalpy at 298.15 K (kcal/mol): -1778.12205258
Atomization free energy at 298.15 K (kcal/mol): -1640.5557645461