Molecule SMILES: COCC1CCC1(C)O
Rotational constants A, B, C (GHz): 2.91201, 0.90155, 0.82631
Dipole moment mu (Debye): 1.9269
Isotropic polarizability alpha (Bohr^3): 83.07
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 1539.0007
Zero-point vibrational energy (Hartree): 0.203315
Internal energy at 0 K (Hartree): -425.407792
Internal energy at 298.15 K (Hartree): -425.397298
Enthalpy at 298.15 K (Hartree): -425.396354
Free energy at 298.15 K (Hartree): -425.443382
Heat capacity at 298.15 K (cal/mol K): 38.698
Atomization energy at 0 K (kcal/mol): -2100.528646672
Atomization energy at 298.15 K (kcal/mol): -2114.3846729011
Atomization enthalpy at 298.15 K (kcal/mol): -2127.425564939
Atomization free energy at 298.15 K (kcal/mol): -1946.608846589