Molecule SMILES: CN1CCn2c1ccn2
Rotational constants A, B, C (GHz): 3.12802, 1.69067, 1.13385
Dipole moment mu (Debye): 3.5564
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.1928
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1060.704
Zero-point vibrational energy (Hartree): 0.151397
Internal energy at 0 K (Hartree): -398.143939
Internal energy at 298.15 K (Hartree): -398.136426
Enthalpy at 298.15 K (Hartree): -398.135482
Free energy at 298.15 K (Hartree): -398.175888
Heat capacity at 298.15 K (cal/mol K): 28.679
Atomization energy at 0 K (kcal/mol): -1762.840325903
Atomization energy at 298.15 K (kcal/mol): -1774.123565232
Atomization enthalpy at 298.15 K (kcal/mol): -1784.199477245
Atomization free energy at 298.15 K (kcal/mol): -1639.650896568