Molecule SMILES: CC#CC1C(C)C1C#N
Rotational constants A, B, C (GHz): 2.1648, 1.1299, 0.93967
Dipole moment mu (Debye): 3.7848
Isotropic polarizability alpha (Bohr^3): 85.98
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1364.4539
Zero-point vibrational energy (Hartree): 0.145712
Internal energy at 0 K (Hartree): -364.799784
Internal energy at 298.15 K (Hartree): -364.789676
Enthalpy at 298.15 K (Hartree): -364.788732
Free energy at 298.15 K (Hartree): -364.83645
Heat capacity at 298.15 K (cal/mol K): 34.919
Atomization energy at 0 K (kcal/mol): -1844.43092861
Atomization energy at 298.15 K (kcal/mol): -1854.0870371021
Atomization enthalpy at 298.15 K (kcal/mol): -1864.162949115
Atomization free energy at 298.15 K (kcal/mol): -1724.8176730661