Molecule SMILES: CC1=CCC2C=CCC12
Rotational constants A, B, C (GHz): 2.53623, 1.71347, 1.17044
Dipole moment mu (Debye): 0.2958
Isotropic polarizability alpha (Bohr^3): 88.75
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 1115.9116
Zero-point vibrational energy (Hartree): 0.184831
Internal energy at 0 K (Hartree): -349.991779
Internal energy at 298.15 K (Hartree): -349.983822
Enthalpy at 298.15 K (Hartree): -349.982878
Free energy at 298.15 K (Hartree): -350.024343
Heat capacity at 298.15 K (cal/mol K): 31.577
Atomization energy at 0 K (kcal/mol): -2113.1710704951
Atomization energy at 298.15 K (kcal/mol): -2126.8432365871
Atomization enthalpy at 298.15 K (kcal/mol): -2138.698136615
Atomization free energy at 298.15 K (kcal/mol): -1971.235437294