Molecule SMILES: CC12CC3CC1C2C3
Rotational constants A, B, C (GHz): 3.63216, 2.07051, 2.04275
Dipole moment mu (Debye): 0.0443
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0943
HOMO-LUMO gap (Hartree): 0.3439
Electronic spatial extent r2 (Bohr^2): 812.7215
Zero-point vibrational energy (Hartree): 0.18061
Internal energy at 0 K (Hartree): -311.893299
Internal energy at 298.15 K (Hartree): -311.886819
Enthalpy at 298.15 K (Hartree): -311.885874
Free energy at 298.15 K (Hartree): -311.923318
Heat capacity at 298.15 K (cal/mol K): 27.506
Atomization energy at 0 K (kcal/mol): -1955.222035123
Atomization energy at 298.15 K (kcal/mol): -1968.9318517551
Atomization enthalpy at 298.15 K (kcal/mol): -1980.193755778
Atomization free energy at 298.15 K (kcal/mol): -1820.816509922