Molecule SMILES: CC1C2C3CC4C3C1C24
Rotational constants A, B, C (GHz): 3.58747, 1.64911, 1.51779
Dipole moment mu (Debye): 0.0941
Isotropic polarizability alpha (Bohr^3): 84.79
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0909
HOMO-LUMO gap (Hartree): 0.3473
Electronic spatial extent r2 (Bohr^2): 972.7169
Zero-point vibrational energy (Hartree): 0.185878
Internal energy at 0 K (Hartree): -349.914147
Internal energy at 298.15 K (Hartree): -349.907492
Enthalpy at 298.15 K (Hartree): -349.906548
Free energy at 298.15 K (Hartree): -349.944745
Heat capacity at 298.15 K (cal/mol K): 28.842
Atomization energy at 0 K (kcal/mol): -2064.4562918071
Atomization energy at 298.15 K (kcal/mol): -2078.9454746171
Atomization enthalpy at 298.15 K (kcal/mol): -2090.800374645
Atomization free energy at 298.15 K (kcal/mol): -1921.2869759121