Molecule SMILES: C1CN1CC#CCC#N
Rotational constants A, B, C (GHz): 3.31974, 0.7565, 0.6784
Dipole moment mu (Debye): 3.2653
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1644.4957
Zero-point vibrational energy (Hartree): 0.135047
Internal energy at 0 K (Hartree): -380.815023
Internal energy at 298.15 K (Hartree): -380.805643
Enthalpy at 298.15 K (Hartree): -380.804699
Free energy at 298.15 K (Hartree): -380.851993
Heat capacity at 298.15 K (cal/mol K): 32.484
Atomization energy at 0 K (kcal/mol): -1705.389366917
Atomization energy at 298.15 K (kcal/mol): -1714.613121708
Atomization enthalpy at 298.15 K (kcal/mol): -1724.096037716
Atomization free energy at 298.15 K (kcal/mol): -1592.344248076