Molecule SMILES: CC1COC(=O)C11CO1
Rotational constants A, B, C (GHz): 2.11549, 1.88913, 1.26785
Dipole moment mu (Debye): 4.4975
Isotropic polarizability alpha (Bohr^3): 67.78
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1029.8156
Zero-point vibrational energy (Hartree): 0.135786
Internal energy at 0 K (Hartree): -458.984515
Internal energy at 298.15 K (Hartree): -458.976393
Enthalpy at 298.15 K (Hartree): -458.975449
Free energy at 298.15 K (Hartree): -459.017439
Heat capacity at 298.15 K (cal/mol K): 30.17
Atomization energy at 0 K (kcal/mol): -1699.2705266581
Atomization energy at 298.15 K (kcal/mol): -1709.283060262
Atomization enthalpy at 298.15 K (kcal/mol): -1718.7659762701
Atomization free energy at 298.15 K (kcal/mol): -1583.534649225