Molecule SMILES: CC12C3C1C1C3CC21C
Rotational constants A, B, C (GHz): 2.26163, 2.17275, 1.56873
Dipole moment mu (Debye): 0.2404
Isotropic polarizability alpha (Bohr^3): 85.32
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0903
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 974.8692
Zero-point vibrational energy (Hartree): 0.182758
Internal energy at 0 K (Hartree): -349.895984
Internal energy at 298.15 K (Hartree): -349.888186
Enthalpy at 298.15 K (Hartree): -349.887242
Free energy at 298.15 K (Hartree): -349.927513
Heat capacity at 298.15 K (cal/mol K): 32.237
Atomization energy at 0 K (kcal/mol): -2053.05884584
Atomization energy at 298.15 K (kcal/mol): -2066.8307858631
Atomization enthalpy at 298.15 K (kcal/mol): -2078.685685891
Atomization free energy at 298.15 K (kcal/mol): -1910.473740824