Molecule SMILES: N#CC1CC2C1C1CN21
Rotational constants A, B, C (GHz): 4.56447, 1.14508, 1.08605
Dipole moment mu (Debye): 3.0712
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1117.7614
Zero-point vibrational energy (Hartree): 0.137889
Internal energy at 0 K (Hartree): -380.809081
Internal energy at 298.15 K (Hartree): -380.801993
Enthalpy at 298.15 K (Hartree): -380.801049
Free energy at 298.15 K (Hartree): -380.840632
Heat capacity at 298.15 K (cal/mol K): 28.132
Atomization energy at 0 K (kcal/mol): -1701.660708439
Atomization energy at 298.15 K (kcal/mol): -1712.322713858
Atomization enthalpy at 298.15 K (kcal/mol): -1721.805629866
Atomization free energy at 298.15 K (kcal/mol): -1585.2151183271