Molecule SMILES: OC12CC3CC1CC2C3
Rotational constants A, B, C (GHz): 2.44537, 1.93358, 1.73812
Dipole moment mu (Debye): 1.3594
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 933.826
Zero-point vibrational energy (Hartree): 0.186478
Internal energy at 0 K (Hartree): -387.104578
Internal energy at 298.15 K (Hartree): -387.09769
Enthalpy at 298.15 K (Hartree): -387.096746
Free energy at 298.15 K (Hartree): -387.135144
Heat capacity at 298.15 K (cal/mol K): 30.202
Atomization energy at 0 K (kcal/mol): -2047.2776054231
Atomization energy at 298.15 K (kcal/mol): -2061.6199511271
Atomization enthalpy at 298.15 K (kcal/mol): -2073.474851155
Atomization free energy at 298.15 K (kcal/mol): -1903.832185568