Molecule SMILES: COCC(=O)OC1CC1
Rotational constants A, B, C (GHz): 5.56697, 0.68028, 0.64162
Dipole moment mu (Debye): 2.7001
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1785.7923
Zero-point vibrational energy (Hartree): 0.156226
Internal energy at 0 K (Hartree): -460.159264
Internal energy at 298.15 K (Hartree): -460.149232
Enthalpy at 298.15 K (Hartree): -460.148288
Free energy at 298.15 K (Hartree): -460.196524
Heat capacity at 298.15 K (cal/mol K): 34.236
Atomization energy at 0 K (kcal/mol): -1808.5844769851
Atomization energy at 298.15 K (kcal/mol): -1819.175573887
Atomization enthalpy at 298.15 K (kcal/mol): -1829.844481905
Atomization free energy at 298.15 K (kcal/mol): -1682.198516804