Molecule SMILES: C#CC#CC1=CCCC1
Rotational constants A, B, C (GHz): 7.19602, 0.64764, 0.60209
Dipole moment mu (Debye): 1.3916
Isotropic polarizability alpha (Bohr^3): 107.91
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.1767
Electronic spatial extent r2 (Bohr^2): 1800.3903
Zero-point vibrational energy (Hartree): 0.13577
Internal energy at 0 K (Hartree): -347.526636
Internal energy at 298.15 K (Hartree): -347.517994
Enthalpy at 298.15 K (Hartree): -347.51705
Free energy at 298.15 K (Hartree): -347.560411
Heat capacity at 298.15 K (cal/mol K): 32.129
Atomization energy at 0 K (kcal/mol): -1821.974891536
Atomization energy at 298.15 K (kcal/mol): -1831.6630029871
Atomization enthalpy at 298.15 K (kcal/mol): -1841.145918995
Atomization free energy at 298.15 K (kcal/mol): -1707.541095278