Molecule SMILES: C1CC1CC#CCC#N
Rotational constants A, B, C (GHz): 4.51277, 0.57015, 0.5397
Dipole moment mu (Debye): 4.1209
Isotropic polarizability alpha (Bohr^3): 85.01
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 2027.4021
Zero-point vibrational energy (Hartree): 0.146717
Internal energy at 0 K (Hartree): -364.784011
Internal energy at 298.15 K (Hartree): -364.774407
Enthalpy at 298.15 K (Hartree): -364.773463
Free energy at 298.15 K (Hartree): -364.820995
Heat capacity at 298.15 K (cal/mol K): 33.543
Atomization energy at 0 K (kcal/mol): -1834.533229153
Atomization energy at 298.15 K (kcal/mol): -1844.505602181
Atomization enthalpy at 298.15 K (kcal/mol): -1854.581514194
Atomization free energy at 298.15 K (kcal/mol): -1715.119521471