Molecule SMILES: CC1(O)CCOC11CC1
Rotational constants A, B, C (GHz): 2.02969, 1.87085, 1.39184
Dipole moment mu (Debye): 2.0312
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1057.5244
Zero-point vibrational energy (Hartree): 0.181603
Internal energy at 0 K (Hartree): -424.218761
Internal energy at 298.15 K (Hartree): -424.209654
Enthalpy at 298.15 K (Hartree): -424.20871
Free energy at 298.15 K (Hartree): -424.252386
Heat capacity at 298.15 K (cal/mol K): 35.401
Atomization energy at 0 K (kcal/mol): -1982.252612807
Atomization energy at 298.15 K (kcal/mol): -1995.201888531
Atomization enthalpy at 298.15 K (kcal/mol): -2007.056788559
Atomization free energy at 298.15 K (kcal/mol): -1840.4707193111