Molecule SMILES: N#CC1CC(N1)C1CN1
Rotational constants A, B, C (GHz): 5.20519, 0.87509, 0.84576
Dipole moment mu (Debye): 1.4546
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1368.3028
Zero-point vibrational energy (Hartree): 0.149788
Internal energy at 0 K (Hartree): -398.088914
Internal energy at 298.15 K (Hartree): -398.080626
Enthalpy at 298.15 K (Hartree): -398.079682
Free energy at 298.15 K (Hartree): -398.122493
Heat capacity at 298.15 K (cal/mol K): 30.607
Atomization energy at 0 K (kcal/mol): -1728.311643178
Atomization energy at 298.15 K (kcal/mol): -1739.108563032
Atomization enthalpy at 298.15 K (kcal/mol): -1749.184475045
Atomization free energy at 298.15 K (kcal/mol): -1606.145053513