Molecule SMILES: CC1C2OC3CC2C13C
Rotational constants A, B, C (GHz): 2.43148, 1.9578, 1.44957
Dipole moment mu (Debye): 1.626
Isotropic polarizability alpha (Bohr^3): 81.54
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 1005.8075
Zero-point vibrational energy (Hartree): 0.183325
Internal energy at 0 K (Hartree): -387.05978
Internal energy at 298.15 K (Hartree): -387.051887
Enthalpy at 298.15 K (Hartree): -387.050943
Free energy at 298.15 K (Hartree): -387.091571
Heat capacity at 298.15 K (cal/mol K): 32.116
Atomization energy at 0 K (kcal/mol): -2019.166457241
Atomization energy at 298.15 K (kcal/mol): -2032.8781564001
Atomization enthalpy at 298.15 K (kcal/mol): -2044.733056428
Atomization free energy at 298.15 K (kcal/mol): -1876.489735911