Molecule SMILES: N#CC12CC1CN2
Rotational constants A, B, C (GHz): 5.98584, 2.20583, 1.89961
Dipole moment mu (Debye): 4.8783
Isotropic polarizability alpha (Bohr^3): 59.33
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 673.0374
Zero-point vibrational energy (Hartree): 0.103516
Internal energy at 0 K (Hartree): -303.464433
Internal energy at 298.15 K (Hartree): -303.458533
Enthalpy at 298.15 K (Hartree): -303.457589
Free energy at 298.15 K (Hartree): -303.494022
Heat capacity at 298.15 K (cal/mol K): 22.216
Atomization energy at 0 K (kcal/mol): -1293.429708417
Atomization energy at 298.15 K (kcal/mol): -1301.281728534
Atomization enthalpy at 298.15 K (kcal/mol): -1308.39391554
Atomization free energy at 298.15 K (kcal/mol): -1207.378144229