Molecule SMILES: CCOC1CCC1O
Rotational constants A, B, C (GHz): 3.46811, 1.31674, 1.08749
Dipole moment mu (Debye): 2.4869
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 1166.0381
Zero-point vibrational energy (Hartree): 0.176166
Internal energy at 0 K (Hartree): -386.123611
Internal energy at 298.15 K (Hartree): -386.114767
Enthalpy at 298.15 K (Hartree): -386.113822
Free energy at 298.15 K (Hartree): -386.157398
Heat capacity at 298.15 K (cal/mol K): 32.482
Atomization energy at 0 K (kcal/mol): -1826.393182405
Atomization energy at 298.15 K (kcal/mol): -1838.618312743
Atomization enthalpy at 298.15 K (kcal/mol): -1849.880216766
Atomization free energy at 298.15 K (kcal/mol): -1693.840063772