Molecule SMILES: CC1OC2CC(C2)C1C
Rotational constants A, B, C (GHz): 2.35361, 1.73761, 1.29343
Dipole moment mu (Debye): 1.3097
Isotropic polarizability alpha (Bohr^3): 84.4
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1102.1456
Zero-point vibrational energy (Hartree): 0.20748
Internal energy at 0 K (Hartree): -388.282408
Internal energy at 298.15 K (Hartree): -388.274002
Enthalpy at 298.15 K (Hartree): -388.273058
Free energy at 298.15 K (Hartree): -388.315005
Heat capacity at 298.15 K (cal/mol K): 34.252
Atomization energy at 0 K (kcal/mol): -2158.524910979
Atomization energy at 298.15 K (kcal/mol): -2173.691803509
Atomization enthalpy at 298.15 K (kcal/mol): -2186.732695547
Atomization free energy at 298.15 K (kcal/mol): -2002.983000131