Molecule SMILES: N#CC1CN(C1)C1CC1
Rotational constants A, B, C (GHz): 4.36153, 0.84319, 0.84188
Dipole moment mu (Debye): 4.5046
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1438.7348
Zero-point vibrational energy (Hartree): 0.159917
Internal energy at 0 K (Hartree): -382.042926
Internal energy at 298.15 K (Hartree): -382.034373
Enthalpy at 298.15 K (Hartree): -382.033429
Free energy at 298.15 K (Hartree): -382.07692
Heat capacity at 298.15 K (cal/mol K): 31.641
Atomization energy at 0 K (kcal/mol): -1848.05793063
Atomization energy at 298.15 K (kcal/mol): -1859.577740852
Atomization enthalpy at 298.15 K (kcal/mol): -1870.24664887
Atomization free energy at 298.15 K (kcal/mol): -1719.774383233