Molecule SMILES: CCCC#CCC1CC1
Rotational constants A, B, C (GHz): 7.16091, 0.45497, 0.44216
Dipole moment mu (Debye): 0.1111
Isotropic polarizability alpha (Bohr^3): 96.81
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 2575.1284
Zero-point vibrational energy (Hartree): 0.204423
Internal energy at 0 K (Hartree): -351.125662
Internal energy at 298.15 K (Hartree): -351.114873
Enthalpy at 298.15 K (Hartree): -351.113928
Free energy at 298.15 K (Hartree): -351.163933
Heat capacity at 298.15 K (cal/mol K): 38.205
Atomization energy at 0 K (kcal/mol): -2196.841238028
Atomization energy at 298.15 K (kcal/mol): -2210.5134041201
Atomization enthalpy at 298.15 K (kcal/mol): -2223.553668649
Atomization free energy at 298.15 K (kcal/mol): -2045.115836918