Molecule SMILES: O=CCC#CCC1CN1
Rotational constants A, B, C (GHz): 4.47505, 0.5577, 0.51694
Dipole moment mu (Debye): 2.8869
Isotropic polarizability alpha (Bohr^3): 82.51
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 2076.2464
Zero-point vibrational energy (Hartree): 0.145526
Internal energy at 0 K (Hartree): -401.898025
Internal energy at 298.15 K (Hartree): -401.888143
Enthalpy at 298.15 K (Hartree): -401.887199
Free energy at 298.15 K (Hartree): -401.936763
Heat capacity at 298.15 K (cal/mol K): 33.526
Atomization energy at 0 K (kcal/mol): -1769.4021875161
Atomization energy at 298.15 K (kcal/mol): -1779.1994855331
Atomization enthalpy at 298.15 K (kcal/mol): -1789.275397546
Atomization free energy at 298.15 K (kcal/mol): -1650.833106948