Molecule SMILES: CC1C2CC3OC1C23C
Rotational constants A, B, C (GHz): 2.65815, 1.58013, 1.52104
Dipole moment mu (Debye): 1.8242
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1036.7126
Zero-point vibrational energy (Hartree): 0.182981
Internal energy at 0 K (Hartree): -387.054382
Internal energy at 298.15 K (Hartree): -387.046289
Enthalpy at 298.15 K (Hartree): -387.045345
Free energy at 298.15 K (Hartree): -387.086428
Heat capacity at 298.15 K (cal/mol K): 32.4
Atomization energy at 0 K (kcal/mol): -2015.779163659
Atomization energy at 298.15 K (kcal/mol): -2029.3653610181
Atomization enthalpy at 298.15 K (kcal/mol): -2041.220261046
Atomization free energy at 298.15 K (kcal/mol): -1873.2624571241