Molecule SMILES: CCCOC1CC1CO
Rotational constants A, B, C (GHz): 2.92352, 0.78084, 0.66436
Dipole moment mu (Debye): 2.7964
Isotropic polarizability alpha (Bohr^3): 83.29
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3347
Electronic spatial extent r2 (Bohr^2): 1784.8125
Zero-point vibrational energy (Hartree): 0.204232
Internal energy at 0 K (Hartree): -425.403184
Internal energy at 298.15 K (Hartree): -425.392571
Enthalpy at 298.15 K (Hartree): -425.391627
Free energy at 298.15 K (Hartree): -425.440072
Heat capacity at 298.15 K (cal/mol K): 38.082
Atomization energy at 0 K (kcal/mol): -2097.6370852001
Atomization energy at 298.15 K (kcal/mol): -2111.418437858
Atomization enthalpy at 298.15 K (kcal/mol): -2124.459329896
Atomization free energy at 298.15 K (kcal/mol): -1944.531791799