Molecule SMILES: COCC1CC(=O)O1
Rotational constants A, B, C (GHz): 4.87167, 1.21361, 1.03915
Dipole moment mu (Debye): 2.8769
Isotropic polarizability alpha (Bohr^3): 61.55
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1104.5006
Zero-point vibrational energy (Hartree): 0.129435
Internal energy at 0 K (Hartree): -420.889992
Internal energy at 298.15 K (Hartree): -420.881902
Enthalpy at 298.15 K (Hartree): -420.880958
Free energy at 298.15 K (Hartree): -420.923387
Heat capacity at 298.15 K (cal/mol K): 28.208
Atomization energy at 0 K (kcal/mol): -1543.8045443991
Atomization energy at 298.15 K (kcal/mol): -1552.9479780381
Atomization enthalpy at 298.15 K (kcal/mol): -1561.83852555
Atomization free energy at 298.15 K (kcal/mol): -1437.49134211