Molecule SMILES: CC1=C2CCCC2CC1
Rotational constants A, B, C (GHz): 2.57908, 1.49508, 1.01008
Dipole moment mu (Debye): 0.2143
Isotropic polarizability alpha (Bohr^3): 93.13
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1255.1456
Zero-point vibrational energy (Hartree): 0.20823
Internal energy at 0 K (Hartree): -351.196235
Internal energy at 298.15 K (Hartree): -351.187674
Enthalpy at 298.15 K (Hartree): -351.18673
Free energy at 298.15 K (Hartree): -351.229269
Heat capacity at 298.15 K (cal/mol K): 33.659
Atomization energy at 0 K (kcal/mol): -2241.126430685
Atomization energy at 298.15 K (kcal/mol): -2256.1966868291
Atomization enthalpy at 298.15 K (kcal/mol): -2269.237578867
Atomization free energy at 298.15 K (kcal/mol): -2086.114764942