Molecule SMILES: C#CC1=CCCCC1
Rotational constants A, B, C (GHz): 4.58218, 1.40891, 1.12649
Dipole moment mu (Debye): 0.9798
Isotropic polarizability alpha (Bohr^3): 83.24
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1064.368
Zero-point vibrational energy (Hartree): 0.15491
Internal energy at 0 K (Hartree): -310.665298
Internal energy at 298.15 K (Hartree): -310.657683
Enthalpy at 298.15 K (Hartree): -310.656739
Free energy at 298.15 K (Hartree): -310.696968
Heat capacity at 298.15 K (cal/mol K): 29.64
Atomization energy at 0 K (kcal/mol): -1812.491975528
Atomization energy at 298.15 K (kcal/mol): -1823.7124639571
Atomization enthalpy at 298.15 K (kcal/mol): -1833.789003479
Atomization free energy at 298.15 K (kcal/mol): -1692.4934294581