Molecule SMILES: CCCC1CCC1C#C
Rotational constants A, B, C (GHz): 2.24771, 1.01738, 0.76725
Dipole moment mu (Debye): 0.7162
Isotropic polarizability alpha (Bohr^3): 92.12
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0495
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1581.1619
Zero-point vibrational energy (Hartree): 0.204496
Internal energy at 0 K (Hartree): -351.12085
Internal energy at 298.15 K (Hartree): -351.110689
Enthalpy at 298.15 K (Hartree): -351.109744
Free energy at 298.15 K (Hartree): -351.156349
Heat capacity at 298.15 K (cal/mol K): 37.895
Atomization energy at 0 K (kcal/mol): -2193.8216647201
Atomization energy at 298.15 K (kcal/mol): -2207.8879064641
Atomization enthalpy at 298.15 K (kcal/mol): -2220.928170993
Atomization free energy at 298.15 K (kcal/mol): -2040.356808662