Molecule SMILES: CCC1=CCC=CCC1
Rotational constants A, B, C (GHz): 3.00802, 1.09885, 0.87928
Dipole moment mu (Debye): 0.3074
Isotropic polarizability alpha (Bohr^3): 93.53
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1419.7771
Zero-point vibrational energy (Hartree): 0.206937
Internal energy at 0 K (Hartree): -351.173108
Internal energy at 298.15 K (Hartree): -351.163751
Enthalpy at 298.15 K (Hartree): -351.162807
Free energy at 298.15 K (Hartree): -351.207823
Heat capacity at 298.15 K (cal/mol K): 35.545
Atomization energy at 0 K (kcal/mol): -2226.6140300421
Atomization energy at 298.15 K (kcal/mol): -2241.1847890221
Atomization enthalpy at 298.15 K (kcal/mol): -2254.22568106
Atomization free energy at 298.15 K (kcal/mol): -2072.6572069281