Molecule SMILES: COC1OC(=O)CC1C
Rotational constants A, B, C (GHz): 2.11282, 1.56312, 1.01222
Dipole moment mu (Debye): 3.7431
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1209.8885
Zero-point vibrational energy (Hartree): 0.158773
Internal energy at 0 K (Hartree): -460.215608
Internal energy at 298.15 K (Hartree): -460.206571
Enthalpy at 298.15 K (Hartree): -460.205627
Free energy at 298.15 K (Hartree): -460.249633
Heat capacity at 298.15 K (cal/mol K): 32.92
Atomization energy at 0 K (kcal/mol): -1843.940844081
Atomization energy at 298.15 K (kcal/mol): -1855.156312438
Atomization enthalpy at 298.15 K (kcal/mol): -1865.825220456
Atomization free energy at 298.15 K (kcal/mol): -1715.524892285