Molecule SMILES: N#CC1C2CC1N2
Rotational constants A, B, C (GHz): 7.26329, 2.04069, 1.936
Dipole moment mu (Debye): 2.8179
Isotropic polarizability alpha (Bohr^3): 58.64
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 664.3482
Zero-point vibrational energy (Hartree): 0.104021
Internal energy at 0 K (Hartree): -303.43618
Internal energy at 298.15 K (Hartree): -303.430641
Enthalpy at 298.15 K (Hartree): -303.429697
Free energy at 298.15 K (Hartree): -303.465479
Heat capacity at 298.15 K (cal/mol K): 21.006
Atomization energy at 0 K (kcal/mol): -1275.70069664
Atomization energy at 298.15 K (kcal/mol): -1283.779247506
Atomization enthalpy at 298.15 K (kcal/mol): -1290.891434512
Atomization free energy at 298.15 K (kcal/mol): -1189.467154842