Molecule SMILES: CC1CCC(CO)OC1
Rotational constants A, B, C (GHz): 3.07702, 1.0505, 0.92577
Dipole moment mu (Debye): 2.5732
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 1375.3477
Zero-point vibrational energy (Hartree): 0.207167
Internal energy at 0 K (Hartree): -425.441671
Internal energy at 298.15 K (Hartree): -425.432436
Enthalpy at 298.15 K (Hartree): -425.431492
Free energy at 298.15 K (Hartree): -425.475428
Heat capacity at 298.15 K (cal/mol K): 35.805
Atomization energy at 0 K (kcal/mol): -2121.7880240831
Atomization energy at 298.15 K (kcal/mol): -2136.4340841431
Atomization enthalpy at 298.15 K (kcal/mol): -2149.474976181
Atomization free energy at 298.15 K (kcal/mol): -1966.7180000031