Molecule SMILES: N#CC1C2CC3CC1N23
Rotational constants A, B, C (GHz): 3.13048, 1.56245, 1.48985
Dipole moment mu (Debye): 2.2897
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 943.0285
Zero-point vibrational energy (Hartree): 0.139067
Internal energy at 0 K (Hartree): -380.830352
Internal energy at 298.15 K (Hartree): -380.823582
Enthalpy at 298.15 K (Hartree): -380.822638
Free energy at 298.15 K (Hartree): -380.861573
Heat capacity at 298.15 K (cal/mol K): 26.908
Atomization energy at 0 K (kcal/mol): -1715.008452378
Atomization energy at 298.15 K (kcal/mol): -1725.8700056591
Atomization enthalpy at 298.15 K (kcal/mol): -1735.352921667
Atomization free energy at 298.15 K (kcal/mol): -1598.3557842961