Molecule SMILES: CC12CC(C1)C1CC1C2
Rotational constants A, B, C (GHz): 2.9993, 1.56162, 1.33609
Dipole moment mu (Debye): 0.1519
Isotropic polarizability alpha (Bohr^3): 88.06
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3341
Electronic spatial extent r2 (Bohr^2): 1079.5061
Zero-point vibrational energy (Hartree): 0.208733
Internal energy at 0 K (Hartree): -351.149432
Internal energy at 298.15 K (Hartree): -351.141789
Enthalpy at 298.15 K (Hartree): -351.140844
Free energy at 298.15 K (Hartree): -351.180727
Heat capacity at 298.15 K (cal/mol K): 32.871
Atomization energy at 0 K (kcal/mol): -2211.757126958
Atomization energy at 298.15 K (kcal/mol): -2227.4034363641
Atomization enthalpy at 298.15 K (kcal/mol): -2240.443700893
Atomization free energy at 298.15 K (kcal/mol): -2055.654223064