Molecule SMILES: CC(C)(CC#C)CC#N
Rotational constants A, B, C (GHz): 4.15055, 0.83833, 0.82923
Dipole moment mu (Debye): 3.5674
Isotropic polarizability alpha (Bohr^3): 84.92
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 1442.6881
Zero-point vibrational energy (Hartree): 0.167661
Internal energy at 0 K (Hartree): -366.007177
Internal energy at 298.15 K (Hartree): -365.996753
Enthalpy at 298.15 K (Hartree): -365.995809
Free energy at 298.15 K (Hartree): -366.042267
Heat capacity at 298.15 K (cal/mol K): 38.409
Atomization energy at 0 K (kcal/mol): -1974.2292827331
Atomization energy at 298.15 K (kcal/mol): -1985.4642038691
Atomization enthalpy at 298.15 K (kcal/mol): -1996.726107892
Atomization free energy at 298.15 K (kcal/mol): -1840.2561112331