Molecule SMILES: CC(O)C1C2C3OC2C13
Rotational constants A, B, C (GHz): 4.20482, 1.07098, 0.98338
Dipole moment mu (Debye): 2.6695
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 1239.2626
Zero-point vibrational energy (Hartree): 0.157897
Internal energy at 0 K (Hartree): -422.923522
Internal energy at 298.15 K (Hartree): -422.915359
Enthalpy at 298.15 K (Hartree): -422.914415
Free energy at 298.15 K (Hartree): -422.956429
Heat capacity at 298.15 K (cal/mol K): 31.733
Atomization energy at 0 K (kcal/mol): -1797.3301030701
Atomization energy at 298.15 K (kcal/mol): -1809.0946418021
Atomization enthalpy at 298.15 K (kcal/mol): -1819.76354982
Atomization free energy at 298.15 K (kcal/mol): -1668.468619884