Molecule SMILES: CC1(CC1)CCOC
Rotational constants A, B, C (GHz): 4.61402, 0.91296, 0.8608
Dipole moment mu (Debye): 1.0231
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3348
Electronic spatial extent r2 (Bohr^2): 1444.1361
Zero-point vibrational energy (Hartree): 0.198669
Internal energy at 0 K (Hartree): -350.186278
Internal energy at 298.15 K (Hartree): -350.176595
Enthalpy at 298.15 K (Hartree): -350.175651
Free energy at 298.15 K (Hartree): -350.221046
Heat capacity at 298.15 K (cal/mol K): 35.044
Atomization energy at 0 K (kcal/mol): -2002.0505217571
Atomization energy at 298.15 K (kcal/mol): -2015.526905041
Atomization enthalpy at 298.15 K (kcal/mol): -2027.975428583
Atomization free energy at 298.15 K (kcal/mol): -1856.998051353