Molecule SMILES: CCOC1CCC1(C)O
Rotational constants A, B, C (GHz): 2.80711, 0.96393, 0.86977
Dipole moment mu (Debye): 1.0042
Isotropic polarizability alpha (Bohr^3): 83.1
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 1493.2572
Zero-point vibrational energy (Hartree): 0.20294
Internal energy at 0 K (Hartree): -425.417797
Internal energy at 298.15 K (Hartree): -425.407208
Enthalpy at 298.15 K (Hartree): -425.406264
Free energy at 298.15 K (Hartree): -425.453624
Heat capacity at 298.15 K (cal/mol K): 39.034
Atomization energy at 0 K (kcal/mol): -2106.8068742171
Atomization energy at 298.15 K (kcal/mol): -2120.6032870911
Atomization enthalpy at 298.15 K (kcal/mol): -2133.644179129
Atomization free energy at 298.15 K (kcal/mol): -1953.0357937671