Molecule SMILES: N#CC1CC1C#N
Rotational constants A, B, C (GHz): 4.00523, 2.39167, 1.65796
Dipole moment mu (Debye): 6.1718
Isotropic polarizability alpha (Bohr^3): 55.85
HOMO energy (Hartree): -0.3124
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 706.0079
Zero-point vibrational energy (Hartree): 0.079168
Internal energy at 0 K (Hartree): -302.309526
Internal energy at 298.15 K (Hartree): -302.303179
Enthalpy at 298.15 K (Hartree): -302.302234
Free energy at 298.15 K (Hartree): -302.339992
Heat capacity at 298.15 K (cal/mol K): 22.206
Atomization energy at 0 K (kcal/mol): -1196.566791668
Atomization energy at 298.15 K (kcal/mol): -1202.361209774
Atomization enthalpy at 298.15 K (kcal/mol): -1208.286777261
Atomization free energy at 298.15 K (kcal/mol): -1124.436514645