Molecule SMILES: CN1C2C3CC1C23C#C
Rotational constants A, B, C (GHz): 3.88491, 1.25315, 1.15369
Dipole moment mu (Debye): 1.2635
Isotropic polarizability alpha (Bohr^3): 85.46
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1121.448
Zero-point vibrational energy (Hartree): 0.147151
Internal energy at 0 K (Hartree): -364.708112
Internal energy at 298.15 K (Hartree): -364.700201
Enthalpy at 298.15 K (Hartree): -364.699257
Free energy at 298.15 K (Hartree): -364.7402
Heat capacity at 298.15 K (cal/mol K): 31.443
Atomization energy at 0 K (kcal/mol): -1786.905923562
Atomization energy at 298.15 K (kcal/mol): -1797.940669327
Atomization enthalpy at 298.15 K (kcal/mol): -1808.01658134
Atomization free energy at 298.15 K (kcal/mol): -1664.419931816