Molecule SMILES: CC1COC(CC=O)O1
Rotational constants A, B, C (GHz): 4.75464, 0.82038, 0.75343
Dipole moment mu (Debye): 3.884
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1519.3971
Zero-point vibrational energy (Hartree): 0.157206
Internal energy at 0 K (Hartree): -460.17822
Internal energy at 298.15 K (Hartree): -460.168787
Enthalpy at 298.15 K (Hartree): -460.167842
Free energy at 298.15 K (Hartree): -460.214128
Heat capacity at 298.15 K (cal/mol K): 32.808
Atomization energy at 0 K (kcal/mol): -1820.4795375891
Atomization energy at 298.15 K (kcal/mol): -1831.4465123821
Atomization enthalpy at 298.15 K (kcal/mol): -1842.114792891
Atomization free energy at 298.15 K (kcal/mol): -1693.2451852401