Molecule SMILES: N#CC12CCC=C1CN2
Rotational constants A, B, C (GHz): 2.32762, 1.80549, 1.32162
Dipole moment mu (Debye): 3.36
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1008.3734
Zero-point vibrational energy (Hartree): 0.138118
Internal energy at 0 K (Hartree): -380.850325
Internal energy at 298.15 K (Hartree): -380.842811
Enthalpy at 298.15 K (Hartree): -380.841867
Free energy at 298.15 K (Hartree): -380.882255
Heat capacity at 298.15 K (cal/mol K): 29.214
Atomization energy at 0 K (kcal/mol): -1727.541689635
Atomization energy at 298.15 K (kcal/mol): -1737.93637622
Atomization enthalpy at 298.15 K (kcal/mol): -1747.419292228
Atomization free energy at 298.15 K (kcal/mol): -1611.333925434