Molecule SMILES: CC#CC(C)C#N
Rotational constants A, B, C (GHz): 4.71246, 1.41059, 1.14126
Dipole moment mu (Debye): 4.1576
Isotropic polarizability alpha (Bohr^3): 66.15
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1024.0718
Zero-point vibrational energy (Hartree): 0.111627
Internal energy at 0 K (Hartree): -287.433999
Internal energy at 298.15 K (Hartree): -287.425591
Enthalpy at 298.15 K (Hartree): -287.424647
Free energy at 298.15 K (Hartree): -287.468115
Heat capacity at 298.15 K (cal/mol K): 27.836
Atomization energy at 0 K (kcal/mol): -1422.936270855
Atomization energy at 298.15 K (kcal/mol): -1430.1036786531
Atomization enthalpy at 298.15 K (kcal/mol): -1437.808861664
Atomization free energy at 298.15 K (kcal/mol): -1333.3480659431