Molecule SMILES: CC1C2C=CCCC12C
Rotational constants A, B, C (GHz): 2.12915, 1.60959, 1.39157
Dipole moment mu (Debye): 0.3058
Isotropic polarizability alpha (Bohr^3): 90.87
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1127.3428
Zero-point vibrational energy (Hartree): 0.207139
Internal energy at 0 K (Hartree): -351.168004
Internal energy at 298.15 K (Hartree): -351.159087
Enthalpy at 298.15 K (Hartree): -351.158143
Free energy at 298.15 K (Hartree): -351.20087
Heat capacity at 298.15 K (cal/mol K): 35.474
Atomization energy at 0 K (kcal/mol): -2223.411224106
Atomization energy at 298.15 K (kcal/mol): -2238.2580870461
Atomization enthalpy at 298.15 K (kcal/mol): -2251.298979084
Atomization free energy at 298.15 K (kcal/mol): -2068.2941368511