Molecule SMILES: CC1CCOC(C)O1
Rotational constants A, B, C (GHz): 3.13314, 1.81584, 1.23898
Dipole moment mu (Debye): 1.5649
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0935
HOMO-LUMO gap (Hartree): 0.3484
Electronic spatial extent r2 (Bohr^2): 1027.9444
Zero-point vibrational energy (Hartree): 0.177349
Internal energy at 0 K (Hartree): -386.162887
Internal energy at 298.15 K (Hartree): -386.154775
Enthalpy at 298.15 K (Hartree): -386.153831
Free energy at 298.15 K (Hartree): -386.194907
Heat capacity at 298.15 K (cal/mol K): 31.229
Atomization energy at 0 K (kcal/mol): -1851.0392258891
Atomization energy at 298.15 K (kcal/mol): -1863.723692815
Atomization enthalpy at 298.15 K (kcal/mol): -1874.986224347
Atomization free energy at 298.15 K (kcal/mol): -1717.377298853