Molecule SMILES: CC#CC1C2CN1C2
Rotational constants A, B, C (GHz): 6.92726, 1.06965, 1.04334
Dipole moment mu (Debye): 1.7626
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1185.2288
Zero-point vibrational energy (Hartree): 0.142456
Internal energy at 0 K (Hartree): -326.618558
Internal energy at 298.15 K (Hartree): -326.610803
Enthalpy at 298.15 K (Hartree): -326.609859
Free energy at 298.15 K (Hartree): -326.654128
Heat capacity at 298.15 K (cal/mol K): 27.956
Atomization energy at 0 K (kcal/mol): -1634.5580335241
Atomization energy at 298.15 K (kcal/mol): -1644.80149044
Atomization enthalpy at 298.15 K (kcal/mol): -1654.285033957
Atomization free energy at 298.15 K (kcal/mol): -1523.3841465211