Molecule SMILES: N#CC1C2CN2C11CC1
Rotational constants A, B, C (GHz): 2.34694, 1.73309, 1.23996
Dipole moment mu (Debye): 2.5109
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1034.6018
Zero-point vibrational energy (Hartree): 0.136625
Internal energy at 0 K (Hartree): -380.820295
Internal energy at 298.15 K (Hartree): -380.812634
Enthalpy at 298.15 K (Hartree): -380.81169
Free energy at 298.15 K (Hartree): -380.852479
Heat capacity at 298.15 K (cal/mol K): 29.665
Atomization energy at 0 K (kcal/mol): -1708.697594365
Atomization energy at 298.15 K (kcal/mol): -1719.000037127
Atomization enthalpy at 298.15 K (kcal/mol): -1728.482953135
Atomization free energy at 298.15 K (kcal/mol): -1592.64921745