Molecule SMILES: CC(O)CCOC(C)=O
Rotational constants A, B, C (GHz): 4.53987, 0.60418, 0.55789
Dipole moment mu (Debye): 2.8441
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 2014.8641
Zero-point vibrational energy (Hartree): 0.178849
Internal energy at 0 K (Hartree): -461.406574
Internal energy at 298.15 K (Hartree): -461.39531
Enthalpy at 298.15 K (Hartree): -461.394366
Free energy at 298.15 K (Hartree): -461.445062
Heat capacity at 298.15 K (cal/mol K): 38.499
Atomization energy at 0 K (kcal/mol): -1963.4311078611
Atomization energy at 298.15 K (kcal/mol): -1975.026219163
Atomization enthalpy at 298.15 K (kcal/mol): -1986.881119191
Atomization free energy at 298.15 K (kcal/mol): -1824.4447669601