Molecule SMILES: N#CC1(CC2CC2)CN1
Rotational constants A, B, C (GHz): 2.66989, 1.18841, 0.92176
Dipole moment mu (Debye): 2.6847
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 1303.4986
Zero-point vibrational energy (Hartree): 0.159741
Internal energy at 0 K (Hartree): -382.044478
Internal energy at 298.15 K (Hartree): -382.035604
Enthalpy at 298.15 K (Hartree): -382.03466
Free energy at 298.15 K (Hartree): -382.078696
Heat capacity at 298.15 K (cal/mol K): 32.918
Atomization energy at 0 K (kcal/mol): -1849.0318245981
Atomization energy at 298.15 K (kcal/mol): -1860.350204431
Atomization enthalpy at 298.15 K (kcal/mol): -1871.019112449
Atomization free energy at 298.15 K (kcal/mol): -1720.888839217