Molecule SMILES: CC12CC(C1)(C2)C1CC1
Rotational constants A, B, C (GHz): 4.27497, 0.99846, 0.98633
Dipole moment mu (Debye): 0.0776
Isotropic polarizability alpha (Bohr^3): 90.92
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0929
HOMO-LUMO gap (Hartree): 0.3544
Electronic spatial extent r2 (Bohr^2): 1351.3628
Zero-point vibrational energy (Hartree): 0.206247
Internal energy at 0 K (Hartree): -351.104662
Internal energy at 298.15 K (Hartree): -351.095968
Enthalpy at 298.15 K (Hartree): -351.095024
Free energy at 298.15 K (Hartree): -351.137995
Heat capacity at 298.15 K (cal/mol K): 34.721
Atomization energy at 0 K (kcal/mol): -2183.6635490281
Atomization energy at 298.15 K (kcal/mol): -2198.6503464751
Atomization enthalpy at 298.15 K (kcal/mol): -2211.691238513
Atomization free energy at 298.15 K (kcal/mol): -2028.839508476