Molecule SMILES: CC1C2CCC1C2C
Rotational constants A, B, C (GHz): 2.99214, 1.93955, 1.60832
Dipole moment mu (Debye): 0.123
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.279
LUMO energy (Hartree): 0.0931
HOMO-LUMO gap (Hartree): 0.372
Electronic spatial extent r2 (Bohr^2): 949.3058
Zero-point vibrational energy (Hartree): 0.202579
Internal energy at 0 K (Hartree): -313.068756
Internal energy at 298.15 K (Hartree): -313.061051
Enthalpy at 298.15 K (Hartree): -313.060107
Free energy at 298.15 K (Hartree): -313.100048
Heat capacity at 298.15 K (cal/mol K): 31.266
Atomization energy at 0 K (kcal/mol): -2064.980261822
Atomization energy at 298.15 K (kcal/mol): -2079.6984854171
Atomization enthalpy at 298.15 K (kcal/mol): -2092.147008959
Atomization free energy at 298.15 K (kcal/mol): -1918.0025938061