Molecule SMILES: CCCOC1C(C)C1O
Rotational constants A, B, C (GHz): 3.28849, 0.76792, 0.72793
Dipole moment mu (Debye): 1.9097
Isotropic polarizability alpha (Bohr^3): 83.27
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1721.5172
Zero-point vibrational energy (Hartree): 0.203169
Internal energy at 0 K (Hartree): -425.402198
Internal energy at 298.15 K (Hartree): -425.391207
Enthalpy at 298.15 K (Hartree): -425.390262
Free energy at 298.15 K (Hartree): -425.43937
Heat capacity at 298.15 K (cal/mol K): 38.998
Atomization energy at 0 K (kcal/mol): -2097.0183613261
Atomization energy at 298.15 K (kcal/mol): -2110.562515582
Atomization enthalpy at 298.15 K (kcal/mol): -2123.602780111
Atomization free energy at 298.15 K (kcal/mol): -1944.091280481