Molecule SMILES: N#CC12CCNC1CN2
Rotational constants A, B, C (GHz): 2.64855, 1.5294, 1.2842
Dipole moment mu (Debye): 4.4822
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1040.623
Zero-point vibrational energy (Hartree): 0.151198
Internal energy at 0 K (Hartree): -398.121075
Internal energy at 298.15 K (Hartree): -398.113483
Enthalpy at 298.15 K (Hartree): -398.112538
Free energy at 298.15 K (Hartree): -398.153113
Heat capacity at 298.15 K (cal/mol K): 29.802
Atomization energy at 0 K (kcal/mol): -1748.492960127
Atomization energy at 298.15 K (kcal/mol): -1759.726626245
Atomization enthalpy at 298.15 K (kcal/mol): -1769.801910749
Atomization free energy at 298.15 K (kcal/mol): -1625.359379093