Molecule SMILES: N#CC1C2CN1C2
Rotational constants A, B, C (GHz): 7.3854, 2.09461, 2.0073
Dipole moment mu (Debye): 4.2888
Isotropic polarizability alpha (Bohr^3): 58.78
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 653.5389
Zero-point vibrational energy (Hartree): 0.103909
Internal energy at 0 K (Hartree): -303.423742
Internal energy at 298.15 K (Hartree): -303.418258
Enthalpy at 298.15 K (Hartree): -303.417314
Free energy at 298.15 K (Hartree): -303.452931
Heat capacity at 298.15 K (cal/mol K): 20.828
Atomization energy at 0 K (kcal/mol): -1267.895739698
Atomization energy at 298.15 K (kcal/mol): -1276.008803559
Atomization enthalpy at 298.15 K (kcal/mol): -1283.120990565
Atomization free energy at 298.15 K (kcal/mol): -1181.59317191