Molecule SMILES: CC12CC1C1CCC1C2
Rotational constants A, B, C (GHz): 3.34779, 1.38186, 1.21475
Dipole moment mu (Debye): 0.2496
Isotropic polarizability alpha (Bohr^3): 88.14
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3278
Electronic spatial extent r2 (Bohr^2): 1146.086
Zero-point vibrational energy (Hartree): 0.20814
Internal energy at 0 K (Hartree): -351.151516
Internal energy at 298.15 K (Hartree): -351.143515
Enthalpy at 298.15 K (Hartree): -351.142571
Free energy at 298.15 K (Hartree): -351.183466
Heat capacity at 298.15 K (cal/mol K): 33.198
Atomization energy at 0 K (kcal/mol): -2213.0648557141
Atomization energy at 298.15 K (kcal/mol): -2228.4865168981
Atomization enthalpy at 298.15 K (kcal/mol): -2241.527408936
Atomization free energy at 298.15 K (kcal/mol): -2057.3729702151