Molecule SMILES: CC1(O)CC1(C)CCO
Rotational constants A, B, C (GHz): 2.86386, 0.93391, 0.81115
Dipole moment mu (Debye): 2.3207
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1517.6785
Zero-point vibrational energy (Hartree): 0.202278
Internal energy at 0 K (Hartree): -425.409996
Internal energy at 298.15 K (Hartree): -425.398808
Enthalpy at 298.15 K (Hartree): -425.397863
Free energy at 298.15 K (Hartree): -425.446103
Heat capacity at 298.15 K (cal/mol K): 41.182
Atomization energy at 0 K (kcal/mol): -2101.911676508
Atomization energy at 298.15 K (kcal/mol): -2115.3322114911
Atomization enthalpy at 298.15 K (kcal/mol): -2128.37247602
Atomization free energy at 298.15 K (kcal/mol): -1948.3162985781