Molecule SMILES: C#CC12CN1CC2
Rotational constants A, B, C (GHz): 6.05924, 2.17619, 1.88376
Dipole moment mu (Debye): 1.6551
Isotropic polarizability alpha (Bohr^3): 64.85
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 696.3935
Zero-point vibrational energy (Hartree): 0.113408
Internal energy at 0 K (Hartree): -287.358011
Internal energy at 298.15 K (Hartree): -287.351719
Enthalpy at 298.15 K (Hartree): -287.350774
Free energy at 298.15 K (Hartree): -287.387818
Heat capacity at 298.15 K (cal/mol K): 24.239
Atomization energy at 0 K (kcal/mol): -1375.253116963
Atomization energy at 298.15 K (kcal/mol): -1383.748333805
Atomization enthalpy at 298.15 K (kcal/mol): -1391.452889307
Atomization free energy at 298.15 K (kcal/mol): -1282.96097577