Molecule SMILES: CC12C3CC1CCCC23
Rotational constants A, B, C (GHz): 2.41142, 1.61137, 1.50603
Dipole moment mu (Debye): 0.2533
Isotropic polarizability alpha (Bohr^3): 88.45
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1072.7618
Zero-point vibrational energy (Hartree): 0.209079
Internal energy at 0 K (Hartree): -351.152155
Internal energy at 298.15 K (Hartree): -351.144234
Enthalpy at 298.15 K (Hartree): -351.14329
Free energy at 298.15 K (Hartree): -351.183955
Heat capacity at 298.15 K (cal/mol K): 32.806
Atomization energy at 0 K (kcal/mol): -2213.465833965
Atomization energy at 298.15 K (kcal/mol): -2228.9376958691
Atomization enthalpy at 298.15 K (kcal/mol): -2241.978587907
Atomization free energy at 298.15 K (kcal/mol): -2057.6798221161