Molecule SMILES: CC1C2CC1(C)C(C)C2
Rotational constants A, B, C (GHz): 2.14367, 1.60589, 1.31784
Dipole moment mu (Debye): 0.0954
Isotropic polarizability alpha (Bohr^3): 91.99
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3571
Electronic spatial extent r2 (Bohr^2): 1172.5986
Zero-point vibrational energy (Hartree): 0.229959
Internal energy at 0 K (Hartree): -352.362946
Internal energy at 298.15 K (Hartree): -352.353715
Enthalpy at 298.15 K (Hartree): -352.35277
Free energy at 298.15 K (Hartree): -352.395836
Heat capacity at 298.15 K (cal/mol K): 37.379
Atomization energy at 0 K (kcal/mol): -2345.3964636701
Atomization energy at 298.15 K (kcal/mol): -2361.8233942721
Atomization enthalpy at 298.15 K (kcal/mol): -2376.049650811
Atomization free energy at 298.15 K (kcal/mol): -2176.923474859