Molecule SMILES: O=C1C2CC1C1(CC1)C2
Rotational constants A, B, C (GHz): 3.01054, 1.47814, 1.32147
Dipole moment mu (Debye): 2.86
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1040.798
Zero-point vibrational energy (Hartree): 0.160897
Internal energy at 0 K (Hartree): -385.88108
Internal energy at 298.15 K (Hartree): -385.873764
Enthalpy at 298.15 K (Hartree): -385.87282
Free energy at 298.15 K (Hartree): -385.912697
Heat capacity at 298.15 K (cal/mol K): 29.84
Atomization energy at 0 K (kcal/mol): -1907.373218855
Atomization energy at 298.15 K (kcal/mol): -1919.6698852191
Atomization enthalpy at 298.15 K (kcal/mol): -1930.338793237
Atomization free energy at 298.15 K (kcal/mol): -1777.9582727311