Molecule SMILES: CCCC1CCC=C1
Rotational constants A, B, C (GHz): 5.52849, 0.97673, 0.8798
Dipole moment mu (Debye): 0.1431
Isotropic polarizability alpha (Bohr^3): 84.42
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1391.9968
Zero-point vibrational energy (Hartree): 0.201133
Internal energy at 0 K (Hartree): -313.092717
Internal energy at 298.15 K (Hartree): -313.083972
Enthalpy at 298.15 K (Hartree): -313.083027
Free energy at 298.15 K (Hartree): -313.126532
Heat capacity at 298.15 K (cal/mol K): 32.49
Atomization energy at 0 K (kcal/mol): -2080.016004971
Atomization energy at 298.15 K (kcal/mol): -2094.0816192061
Atomization enthalpy at 298.15 K (kcal/mol): -2106.529515239
Atomization free energy at 298.15 K (kcal/mol): -1934.621542162