Molecule SMILES: C#CCC1CC1C#N
Rotational constants A, B, C (GHz): 4.71314, 1.14204, 0.99704
Dipole moment mu (Debye): 3.8512
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1134.1544
Zero-point vibrational energy (Hartree): 0.117887
Internal energy at 0 K (Hartree): -325.495498
Internal energy at 298.15 K (Hartree): -325.48744
Enthalpy at 298.15 K (Hartree): -325.486496
Free energy at 298.15 K (Hartree): -325.528447
Heat capacity at 298.15 K (cal/mol K): 29.161
Atomization energy at 0 K (kcal/mol): -1557.679395898
Atomization energy at 298.15 K (kcal/mol): -1565.9556120991
Atomization enthalpy at 298.15 K (kcal/mol): -1574.253163606
Atomization free energy at 298.15 K (kcal/mol): -1458.2317695781