Molecule SMILES: CC#CCC1CN1
Rotational constants A, B, C (GHz): 8.85063, 1.09953, 1.02621
Dipole moment mu (Debye): 1.5139
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.053
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 1148.8185
Zero-point vibrational energy (Hartree): 0.136067
Internal energy at 0 K (Hartree): -288.588657
Internal energy at 298.15 K (Hartree): -288.580524
Enthalpy at 298.15 K (Hartree): -288.57958
Free energy at 298.15 K (Hartree): -288.622553
Heat capacity at 298.15 K (cal/mol K): 27.618
Atomization energy at 0 K (kcal/mol): -1519.642937863
Atomization energy at 298.15 K (kcal/mol): -1528.7600161241
Atomization enthalpy at 298.15 K (kcal/mol): -1537.651191145
Atomization free energy at 298.15 K (kcal/mol): -1416.545719199