Molecule SMILES: CC1C2C3OC1CC23C
Rotational constants A, B, C (GHz): 3.19454, 1.4853, 1.38465
Dipole moment mu (Debye): 1.4595
Isotropic polarizability alpha (Bohr^3): 80.88
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0952
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 1059.5687
Zero-point vibrational energy (Hartree): 0.184258
Internal energy at 0 K (Hartree): -387.101806
Internal energy at 298.15 K (Hartree): -387.094016
Enthalpy at 298.15 K (Hartree): -387.093071
Free energy at 298.15 K (Hartree): -387.133472
Heat capacity at 298.15 K (cal/mol K): 31.883
Atomization energy at 0 K (kcal/mol): -2045.5381504751
Atomization energy at 298.15 K (kcal/mol): -2059.3144830611
Atomization enthalpy at 298.15 K (kcal/mol): -2071.16875558
Atomization free energy at 298.15 K (kcal/mol): -1902.78299052