Molecule SMILES: CC12C3CC1C3CC2O
Rotational constants A, B, C (GHz): 2.59333, 1.85791, 1.33937
Dipole moment mu (Debye): 1.3175
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3376
Electronic spatial extent r2 (Bohr^2): 1023.3953
Zero-point vibrational energy (Hartree): 0.183939
Internal energy at 0 K (Hartree): -387.058341
Internal energy at 298.15 K (Hartree): -387.050465
Enthalpy at 298.15 K (Hartree): -387.049521
Free energy at 298.15 K (Hartree): -387.090185
Heat capacity at 298.15 K (cal/mol K): 32.297
Atomization energy at 0 K (kcal/mol): -2018.26347179
Atomization energy at 298.15 K (kcal/mol): -2031.9858386021
Atomization enthalpy at 298.15 K (kcal/mol): -2043.84073863
Atomization free energy at 298.15 K (kcal/mol): -1875.6200084371