Molecule SMILES: N#CC12C3CC1CN2C3
Rotational constants A, B, C (GHz): 2.88409, 1.53851, 1.5206
Dipole moment mu (Debye): 4.8408
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 962.3888
Zero-point vibrational energy (Hartree): 0.138693
Internal energy at 0 K (Hartree): -380.822206
Internal energy at 298.15 K (Hartree): -380.815364
Enthalpy at 298.15 K (Hartree): -380.81442
Free energy at 298.15 K (Hartree): -380.853338
Heat capacity at 298.15 K (cal/mol K): 27.439
Atomization energy at 0 K (kcal/mol): -1709.896764064
Atomization energy at 298.15 K (kcal/mol): -1720.7131366971
Atomization enthalpy at 298.15 K (kcal/mol): -1730.196052705
Atomization free energy at 298.15 K (kcal/mol): -1593.188247681