Molecule SMILES: OC1CC=CC2(CC2)C1
Rotational constants A, B, C (GHz): 2.77447, 1.31992, 0.99795
Dipole moment mu (Debye): 1.184
Isotropic polarizability alpha (Bohr^3): 85.62
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1237.8815
Zero-point vibrational energy (Hartree): 0.183884
Internal energy at 0 K (Hartree): -387.095734
Internal energy at 298.15 K (Hartree): -387.08737
Enthalpy at 298.15 K (Hartree): -387.086426
Free energy at 298.15 K (Hartree): -387.128321
Heat capacity at 298.15 K (cal/mol K): 33.675
Atomization energy at 0 K (kcal/mol): -2041.727915827
Atomization energy at 298.15 K (kcal/mol): -2055.1440582471
Atomization enthalpy at 298.15 K (kcal/mol): -2066.998958275
Atomization free energy at 298.15 K (kcal/mol): -1899.5506916611