Molecule SMILES: CC1C2C3C(CN3C)N12
Rotational constants A, B, C (GHz): 2.82701, 1.4822, 1.32937
Dipole moment mu (Debye): 1.6647
Isotropic polarizability alpha (Bohr^3): 82.88
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1088.8157
Zero-point vibrational energy (Hartree): 0.183016
Internal energy at 0 K (Hartree): -383.171024
Internal energy at 298.15 K (Hartree): -383.162707
Enthalpy at 298.15 K (Hartree): -383.161763
Free energy at 298.15 K (Hartree): -383.203446
Heat capacity at 298.15 K (cal/mol K): 32.843
Atomization energy at 0 K (kcal/mol): -1928.0979585981
Atomization energy at 298.15 K (kcal/mol): -1941.5429664321
Atomization enthalpy at 298.15 K (kcal/mol): -1953.39786646
Atomization free energy at 298.15 K (kcal/mol): -1785.4570052811