Molecule SMILES: C1CC1C#CC#CC#N
Rotational constants A, B, C (GHz): 13.17997, 0.45268, 0.45213
Dipole moment mu (Debye): 7.0227
Isotropic polarizability alpha (Bohr^3): 110.3
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0715
HOMO-LUMO gap (Hartree): 0.1809
Electronic spatial extent r2 (Bohr^2): 2291.0225
Zero-point vibrational energy (Hartree): 0.101011
Internal energy at 0 K (Hartree): -362.3716
Internal energy at 298.15 K (Hartree): -362.363063
Enthalpy at 298.15 K (Hartree): -362.362119
Free energy at 298.15 K (Hartree): -362.405863
Heat capacity at 298.15 K (cal/mol K): 30.038
Atomization energy at 0 K (kcal/mol): -1576.426854782
Atomization energy at 298.15 K (kcal/mol): -1583.5145689371
Atomization enthalpy at 298.15 K (kcal/mol): -1591.21849693
Atomization free energy at 298.15 K (kcal/mol): -1482.047618655