Molecule SMILES: N#CC12CC3C1CCN23
Rotational constants A, B, C (GHz): 2.72343, 1.77068, 1.40499
Dipole moment mu (Debye): 4.3193
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 958.0938
Zero-point vibrational energy (Hartree): 0.138762
Internal energy at 0 K (Hartree): -380.829185
Internal energy at 298.15 K (Hartree): -380.822349
Enthalpy at 298.15 K (Hartree): -380.821405
Free energy at 298.15 K (Hartree): -380.860383
Heat capacity at 298.15 K (cal/mol K): 27.383
Atomization energy at 0 K (kcal/mol): -1714.276149375
Atomization energy at 298.15 K (kcal/mol): -1725.096287062
Atomization enthalpy at 298.15 K (kcal/mol): -1734.57920307
Atomization free energy at 298.15 K (kcal/mol): -1597.609048586