Molecule SMILES: C1CC=CC#CCC=C1
Rotational constants A, B, C (GHz): 2.64499, 1.55792, 1.04299
Dipole moment mu (Debye): 0.875
Isotropic polarizability alpha (Bohr^3): 89.69
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1151.6075
Zero-point vibrational energy (Hartree): 0.161247
Internal energy at 0 K (Hartree): -348.724871
Internal energy at 298.15 K (Hartree): -348.716763
Enthalpy at 298.15 K (Hartree): -348.715819
Free energy at 298.15 K (Hartree): -348.757306
Heat capacity at 298.15 K (cal/mol K): 31.769
Atomization energy at 0 K (kcal/mol): -1946.0265182371
Atomization energy at 298.15 K (kcal/mol): -1957.8268249821
Atomization enthalpy at 298.15 K (kcal/mol): -1968.495733
Atomization free energy at 298.15 K (kcal/mol): -1817.3808981471