Molecule SMILES: N#CC1CC1C1CN1
Rotational constants A, B, C (GHz): 3.69403, 1.40634, 1.14265
Dipole moment mu (Debye): 4.5971
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1039.0217
Zero-point vibrational energy (Hartree): 0.131634
Internal energy at 0 K (Hartree): -342.755463
Internal energy at 298.15 K (Hartree): -342.74791
Enthalpy at 298.15 K (Hartree): -342.746966
Free energy at 298.15 K (Hartree): -342.787916
Heat capacity at 298.15 K (cal/mol K): 27.668
Atomization energy at 0 K (kcal/mol): -1571.862981825
Atomization energy at 298.15 K (kcal/mol): -1581.344015306
Atomization enthalpy at 298.15 K (kcal/mol): -1590.234562818
Atomization free energy at 298.15 K (kcal/mol): -1465.110523236