Molecule SMILES: N#CC12CC(N1)C21CN1
Rotational constants A, B, C (GHz): 2.45157, 1.67236, 1.2798
Dipole moment mu (Debye): 2.8977
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1010.4573
Zero-point vibrational energy (Hartree): 0.125773
Internal energy at 0 K (Hartree): -396.830008
Internal energy at 298.15 K (Hartree): -396.82266
Enthalpy at 298.15 K (Hartree): -396.821716
Free energy at 298.15 K (Hartree): -396.861813
Heat capacity at 298.15 K (cal/mol K): 28.607
Atomization energy at 0 K (kcal/mol): -1566.188417938
Atomization energy at 298.15 K (kcal/mol): -1575.798090764
Atomization enthalpy at 298.15 K (kcal/mol): -1584.688010767
Atomization free energy at 298.15 K (kcal/mol): -1456.279589079